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/RNA-63a45f69/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-63a45f69/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 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 : 23.000000 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/RNA-63a45f69/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-63a45f69/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 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 : 23.000000 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/RNA-63a45f69/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-63a45f69/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 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 : 23.000000 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/RNA-63a45f69/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-63a45f69/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 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 : 23.000000 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/RNA-63a45f69/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-63a45f69/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 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 : 23.000000 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/RNA-63a45f69/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-63a45f69/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 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 : 23.000000 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/RNA-63a45f69/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-63a45f69/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 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 : 23.000000 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/RNA-63a45f69/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-63a45f69/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 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 : 23.000000 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/RNA-63a45f69/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-63a45f69/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 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 : 23.000000 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/RNA-63a45f69/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-63a45f69/inputs/seq.fa: 1 curr_seq: _AAACUUUACGGAUACAGUUCCAG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAACUUUACGGAUACAGUUCCAG 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 23 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: 120 n_atoms_counter: 120 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 : 23.000000 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: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -85.216004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.216004 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -85.567183 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -137.682613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.682613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.682613 (E_RNA) where: Base-Base interactions energy: -63.078 where: short stacking energy: -57.470 Base-Backbone interact. energy: -0.085 local terms energy: -74.520104 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -14.821 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -139.438779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.438779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.438779 (E_RNA) where: Base-Base interactions energy: -56.638 where: short stacking energy: -56.638 Base-Backbone interact. energy: -0.022 local terms energy: -82.778992 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -123.661848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.661848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.661848 (E_RNA) where: Base-Base interactions energy: -56.785 where: short stacking energy: -46.224 Base-Backbone interact. energy: 0.025 local terms energy: -66.901740 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -143.459430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.459430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.459430 (E_RNA) where: Base-Base interactions energy: -87.941 where: short stacking energy: -34.150 Base-Backbone interact. energy: -0.127 local terms energy: -55.391919 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -113.545460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.545460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.545460 (E_RNA) where: Base-Base interactions energy: -52.329 where: short stacking energy: -46.561 Base-Backbone interact. energy: -0.083 local terms energy: -61.133533 where: bonds (distance) C4'-P energy: -9.555 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -6.509 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -101.034185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.034185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.034185 (E_RNA) where: Base-Base interactions energy: -35.443 where: short stacking energy: -31.885 Base-Backbone interact. energy: -0.049 local terms energy: -65.542643 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -8.346 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -94.515326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.515326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.515326 (E_RNA) where: Base-Base interactions energy: -43.882 where: short stacking energy: -38.975 Base-Backbone interact. energy: 0.116 local terms energy: -50.749232 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -7.336 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -5.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -90.379081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.379081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.379081 (E_RNA) where: Base-Base interactions energy: -33.575 where: short stacking energy: -33.121 Base-Backbone interact. energy: -0.193 local terms energy: -56.611419 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -86.919521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.919521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.919521 (E_RNA) where: Base-Base interactions energy: -33.057 where: short stacking energy: -29.065 Base-Backbone interact. energy: -0.034 local terms energy: -53.828026 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -9.629 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -84.182574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.182574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.182574 (E_RNA) where: Base-Base interactions energy: 0.351 where: short stacking energy: 0.351 Base-Backbone interact. energy: -0.000 local terms energy: -84.533751 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -137.545889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.545889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.545889 (E_RNA) where: Base-Base interactions energy: -55.753 where: short stacking energy: -55.753 Base-Backbone interact. energy: -0.001 local terms energy: -81.791728 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -150.085734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.085734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.085734 (E_RNA) where: Base-Base interactions energy: -80.647 where: short stacking energy: -57.280 Base-Backbone interact. energy: -0.003 local terms energy: -69.435073 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -17.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -127.201158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.201158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.201158 (E_RNA) where: Base-Base interactions energy: -59.838 where: short stacking energy: -53.071 Base-Backbone interact. energy: -0.060 local terms energy: -67.303477 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -11.418 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -126.230489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.230489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.230489 (E_RNA) where: Base-Base interactions energy: -62.361 where: short stacking energy: -36.976 Base-Backbone interact. energy: -0.281 local terms energy: -63.588253 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -10.525 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -161.546370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.546370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.546370 (E_RNA) where: Base-Base interactions energy: -95.053 where: short stacking energy: -44.019 Base-Backbone interact. energy: -0.116 local terms energy: -66.376696 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -9.924 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -127.899487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.899487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.899487 (E_RNA) where: Base-Base interactions energy: -72.455 where: short stacking energy: -37.247 Base-Backbone interact. energy: -0.003 local terms energy: -55.441261 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -2.352 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -109.729281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.729281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.729281 (E_RNA) where: Base-Base interactions energy: -50.427 where: short stacking energy: -44.658 Base-Backbone interact. energy: -0.088 local terms energy: -59.213393 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -84.536912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.536912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.536912 (E_RNA) where: Base-Base interactions energy: -34.780 where: short stacking energy: -29.591 Base-Backbone interact. energy: 2.756 local terms energy: -52.513066 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: 2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -83.198933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.198933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.198933 (E_RNA) where: Base-Base interactions energy: -26.607 where: short stacking energy: -25.422 Base-Backbone interact. energy: 1.462 local terms energy: -58.053740 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -7.131 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -77.324354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.324354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.324354 (E_RNA) where: Base-Base interactions energy: -25.667 where: short stacking energy: -13.761 Base-Backbone interact. energy: 2.946 local terms energy: -54.602988 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -7.445 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -163.799889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.799889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.799889 (E_RNA) where: Base-Base interactions energy: -91.875 where: short stacking energy: -56.474 Base-Backbone interact. energy: -0.038 local terms energy: -71.886843 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -132.641749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.641749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.641749 (E_RNA) where: Base-Base interactions energy: -67.995 where: short stacking energy: -32.550 Base-Backbone interact. energy: -0.253 local terms energy: -64.394070 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -7.126 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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -129.100550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.100550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.100550 (E_RNA) where: Base-Base interactions energy: -59.854 where: short stacking energy: -38.958 Base-Backbone interact. energy: -0.154 local terms energy: -69.093251 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -5.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -131.581371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.581371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.581371 (E_RNA) where: Base-Base interactions energy: -60.578 where: short stacking energy: -32.077 Base-Backbone interact. energy: -1.403 local terms energy: -69.600436 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -170.830988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.830988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.830988 (E_RNA) where: Base-Base interactions energy: -113.094 where: short stacking energy: -56.752 Base-Backbone interact. energy: -0.272 local terms energy: -57.464897 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -10.494 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -158.668587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.668587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.668587 (E_RNA) where: Base-Base interactions energy: -93.958 where: short stacking energy: -43.715 Base-Backbone interact. energy: -0.388 local terms energy: -64.323300 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -86.771966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.771966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.771966 (E_RNA) where: Base-Base interactions energy: -29.966 where: short stacking energy: -20.267 Base-Backbone interact. energy: -0.208 local terms energy: -56.598269 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -6.320 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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -91.477302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.477302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.477302 (E_RNA) where: Base-Base interactions energy: -48.140 where: short stacking energy: -34.685 Base-Backbone interact. energy: -0.034 local terms energy: -43.303301 where: bonds (distance) C4'-P energy: -9.679 bonds (distance) P-C4' energy: -8.747 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -3.711 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -126.092310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.092310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.092310 (E_RNA) where: Base-Base interactions energy: -80.914 where: short stacking energy: -35.340 Base-Backbone interact. energy: 2.570 local terms energy: -47.747735 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -6.408 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -83.358797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.358797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.358797 (E_RNA) where: Base-Base interactions energy: -37.936 where: short stacking energy: -35.617 Base-Backbone interact. energy: -0.811 local terms energy: -44.612301 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -160.330649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.330649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.330649 (E_RNA) where: Base-Base interactions energy: -89.009 where: short stacking energy: -55.798 Base-Backbone interact. energy: -0.015 local terms energy: -71.306595 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -145.565777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.565777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.565777 (E_RNA) where: Base-Base interactions energy: -75.961 where: short stacking energy: -49.651 Base-Backbone interact. energy: -0.845 local terms energy: -68.760135 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -2.325 tors. eta vs tors. theta energy: -13.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -142.781844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.781844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.781844 (E_RNA) where: Base-Base interactions energy: -71.646 where: short stacking energy: -48.589 Base-Backbone interact. energy: -0.001 local terms energy: -71.135026 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -208.195510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.195510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.195510 (E_RNA) where: Base-Base interactions energy: -133.064 where: short stacking energy: -66.004 Base-Backbone interact. energy: -0.005 local terms energy: -75.126074 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -132.401380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.401380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.401380 (E_RNA) where: Base-Base interactions energy: -74.486 where: short stacking energy: -39.753 Base-Backbone interact. energy: -1.087 local terms energy: -56.828442 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -11.031 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -8.924 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: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -176.037442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.037442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.037442 (E_RNA) where: Base-Base interactions energy: -115.153 where: short stacking energy: -53.320 Base-Backbone interact. energy: -0.171 local terms energy: -60.713452 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -11.672 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -104.005057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.005057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.005057 (E_RNA) where: Base-Base interactions energy: -47.869 where: short stacking energy: -25.788 Base-Backbone interact. energy: -0.250 local terms energy: -55.886537 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -7.205 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -141.391913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.391913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.391913 (E_RNA) where: Base-Base interactions energy: -74.343 where: short stacking energy: -35.342 Base-Backbone interact. energy: -0.510 local terms energy: -66.539384 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -6.949 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: 5 Temperature: 1.300000 Total energy: -96.163505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.163505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.163505 (E_RNA) where: Base-Base interactions energy: -47.075 where: short stacking energy: -16.605 Base-Backbone interact. energy: -0.024 local terms energy: -49.064248 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: 1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -78.326333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.326333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.326333 (E_RNA) where: Base-Base interactions energy: -40.598 where: short stacking energy: -26.626 Base-Backbone interact. energy: -0.140 local terms energy: -37.588602 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -0.271 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -166.755038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.755038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.755038 (E_RNA) where: Base-Base interactions energy: -91.145 where: short stacking energy: -54.547 Base-Backbone interact. energy: 0.903 local terms energy: -76.512748 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -10.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -134.006633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.006633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.006633 (E_RNA) where: Base-Base interactions energy: -56.628 where: short stacking energy: -51.208 Base-Backbone interact. energy: -1.021 local terms energy: -76.358212 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -223.090515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.090515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.090515 (E_RNA) where: Base-Base interactions energy: -142.607 where: short stacking energy: -66.907 Base-Backbone interact. energy: -0.026 local terms energy: -80.457239 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -151.019832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.019832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.019832 (E_RNA) where: Base-Base interactions energy: -84.146 where: short stacking energy: -42.756 Base-Backbone interact. energy: -0.353 local terms energy: -66.520855 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -10.396 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: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -183.164845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.164845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.164845 (E_RNA) where: Base-Base interactions energy: -115.363 where: short stacking energy: -51.660 Base-Backbone interact. energy: -0.051 local terms energy: -67.751150 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -106.501576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.501576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.501576 (E_RNA) where: Base-Base interactions energy: -44.933 where: short stacking energy: -23.909 Base-Backbone interact. energy: -0.125 local terms energy: -61.443048 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -10.809 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -122.965604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.965604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.965604 (E_RNA) where: Base-Base interactions energy: -75.751 where: short stacking energy: -21.600 Base-Backbone interact. energy: -1.018 local terms energy: -46.196882 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: 2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -92.105250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.105250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.105250 (E_RNA) where: Base-Base interactions energy: -40.039 where: short stacking energy: -37.497 Base-Backbone interact. energy: -0.135 local terms energy: -51.931889 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -9.111 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: 1.911 tors. eta vs tors. theta energy: -12.547 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -86.841469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.841469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.841469 (E_RNA) where: Base-Base interactions energy: -35.842 where: short stacking energy: -19.619 Base-Backbone interact. energy: -0.549 local terms energy: -50.449958 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -11.507 flat angles P-C4'-P energy: -4.469 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -85.324152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.324152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.324152 (E_RNA) where: Base-Base interactions energy: -36.020 where: short stacking energy: -17.602 Base-Backbone interact. energy: -0.350 local terms energy: -48.954058 where: bonds (distance) C4'-P energy: -9.970 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -10.631 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -167.378728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.378728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.378728 (E_RNA) where: Base-Base interactions energy: -98.746 where: short stacking energy: -46.550 Base-Backbone interact. energy: -0.745 local terms energy: -67.887357 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -224.836247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.836247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.836247 (E_RNA) where: Base-Base interactions energy: -137.254 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.235 local terms energy: -87.347391 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -132.352941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.352941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.352941 (E_RNA) where: Base-Base interactions energy: -60.861 where: short stacking energy: -47.359 Base-Backbone interact. energy: -0.118 local terms energy: -71.373072 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -207.369386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.369386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.369386 (E_RNA) where: Base-Base interactions energy: -127.941 where: short stacking energy: -52.808 Base-Backbone interact. energy: -0.191 local terms energy: -79.237640 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -11.085 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: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -172.057522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.057522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.057522 (E_RNA) where: Base-Base interactions energy: -95.970 where: short stacking energy: -54.981 Base-Backbone interact. energy: -0.111 local terms energy: -75.976063 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -140.198181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.198181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.198181 (E_RNA) where: Base-Base interactions energy: -73.327 where: short stacking energy: -42.632 Base-Backbone interact. energy: -0.512 local terms energy: -66.358914 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -9.317 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: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -95.893816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.893816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.893816 (E_RNA) where: Base-Base interactions energy: -39.277 where: short stacking energy: -19.893 Base-Backbone interact. energy: -0.409 local terms energy: -56.207997 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -81.088380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.088380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.088380 (E_RNA) where: Base-Base interactions energy: -25.026 where: short stacking energy: -25.026 Base-Backbone interact. energy: -0.248 local terms energy: -55.814957 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: 3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -83.376811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.376811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.376811 (E_RNA) where: Base-Base interactions energy: -23.121 where: short stacking energy: -19.711 Base-Backbone interact. energy: 0.673 local terms energy: -60.928396 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -82.102155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.102155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.102155 (E_RNA) where: Base-Base interactions energy: -24.798 where: short stacking energy: -20.632 Base-Backbone interact. energy: -0.218 local terms energy: -57.085811 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -238.346201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.346201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.346201 (E_RNA) where: Base-Base interactions energy: -151.052 where: short stacking energy: -73.127 Base-Backbone interact. energy: -0.010 local terms energy: -87.284385 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -23.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -161.705431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.705431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.705431 (E_RNA) where: Base-Base interactions energy: -97.658 where: short stacking energy: -51.104 Base-Backbone interact. energy: -0.744 local terms energy: -63.302806 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -207.896390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.896390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.896390 (E_RNA) where: Base-Base interactions energy: -139.184 where: short stacking energy: -55.862 Base-Backbone interact. energy: -0.106 local terms energy: -68.606234 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -163.583109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.583109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.583109 (E_RNA) where: Base-Base interactions energy: -96.136 where: short stacking energy: -49.982 Base-Backbone interact. energy: -1.748 local terms energy: -65.698889 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -153.596566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.596566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.596566 (E_RNA) where: Base-Base interactions energy: -90.817 where: short stacking energy: -55.102 Base-Backbone interact. energy: -0.349 local terms energy: -62.430412 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -165.547432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.547432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.547432 (E_RNA) where: Base-Base interactions energy: -99.318 where: short stacking energy: -46.225 Base-Backbone interact. energy: -0.048 local terms energy: -66.181066 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -10.898 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -10.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -93.207945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.207945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.207945 (E_RNA) where: Base-Base interactions energy: -43.845 where: short stacking energy: -21.835 Base-Backbone interact. energy: -0.449 local terms energy: -48.913930 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -9.950 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: 1.749 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -79.127663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.127663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.127663 (E_RNA) where: Base-Base interactions energy: -19.543 where: short stacking energy: -17.161 Base-Backbone interact. energy: -0.447 local terms energy: -59.137743 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: 0.084 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -83.131789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.131789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.131789 (E_RNA) where: Base-Base interactions energy: -24.283 where: short stacking energy: -21.962 Base-Backbone interact. energy: -0.187 local terms energy: -58.662499 where: bonds (distance) C4'-P energy: -10.793 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -4.388 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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -89.297713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.297713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.297713 (E_RNA) where: Base-Base interactions energy: -39.214 where: short stacking energy: -32.956 Base-Backbone interact. energy: -0.131 local terms energy: -49.953191 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -10.524 flat angles P-C4'-P energy: -7.589 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -237.337198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.337198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.337198 (E_RNA) where: Base-Base interactions energy: -153.232 where: short stacking energy: -76.187 Base-Backbone interact. energy: -0.050 local terms energy: -84.055469 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -215.019235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.019235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.019235 (E_RNA) where: Base-Base interactions energy: -141.630 where: short stacking energy: -61.480 Base-Backbone interact. energy: -1.164 local terms energy: -72.225258 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -10.538 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: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -150.099176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.099176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.099176 (E_RNA) where: Base-Base interactions energy: -83.374 where: short stacking energy: -39.347 Base-Backbone interact. energy: -1.061 local terms energy: -65.664655 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -13.720 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: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -147.837752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.837752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.837752 (E_RNA) where: Base-Base interactions energy: -79.560 where: short stacking energy: -51.150 Base-Backbone interact. energy: -0.476 local terms energy: -67.802236 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -12.678 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: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -167.546135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.546135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.546135 (E_RNA) where: Base-Base interactions energy: -104.333 where: short stacking energy: -46.770 Base-Backbone interact. energy: 1.957 local terms energy: -65.169965 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -7.072 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: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -183.448822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.448822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.448822 (E_RNA) where: Base-Base interactions energy: -116.430 where: short stacking energy: -59.200 Base-Backbone interact. energy: -0.231 local terms energy: -66.788173 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -12.025 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: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -91.774547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.774547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.774547 (E_RNA) where: Base-Base interactions energy: -37.077 where: short stacking energy: -37.077 Base-Backbone interact. energy: 0.117 local terms energy: -54.814423 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -100.438471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.438471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.438471 (E_RNA) where: Base-Base interactions energy: -45.536 where: short stacking energy: -39.623 Base-Backbone interact. energy: -0.254 local terms energy: -54.648723 where: bonds (distance) C4'-P energy: -10.160 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -9.480 flat angles P-C4'-P energy: -9.519 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: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -82.142018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.142018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.142018 (E_RNA) where: Base-Base interactions energy: -15.447 where: short stacking energy: -11.997 Base-Backbone interact. energy: 0.286 local terms energy: -66.980332 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -10.729 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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -79.612689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.612689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.612689 (E_RNA) where: Base-Base interactions energy: -22.270 where: short stacking energy: -15.045 Base-Backbone interact. energy: -0.019 local terms energy: -57.324142 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -239.352305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.352305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.352305 (E_RNA) where: Base-Base interactions energy: -152.715 where: short stacking energy: -72.144 Base-Backbone interact. energy: -0.077 local terms energy: -86.560085 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -24.260 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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -205.817720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.817720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.817720 (E_RNA) where: Base-Base interactions energy: -134.836 where: short stacking energy: -55.872 Base-Backbone interact. energy: -0.261 local terms energy: -70.720714 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -9.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -153.469340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.469340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.469340 (E_RNA) where: Base-Base interactions energy: -92.070 where: short stacking energy: -40.630 Base-Backbone interact. energy: -0.069 local terms energy: -61.330642 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -165.864644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.864644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.864644 (E_RNA) where: Base-Base interactions energy: -109.989 where: short stacking energy: -35.969 Base-Backbone interact. energy: -0.308 local terms energy: -55.567126 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -8.526 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: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -197.040425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.040425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.040425 (E_RNA) where: Base-Base interactions energy: -119.893 where: short stacking energy: -63.639 Base-Backbone interact. energy: 0.188 local terms energy: -77.335588 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -12.093 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -175.496460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.496460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.496460 (E_RNA) where: Base-Base interactions energy: -109.467 where: short stacking energy: -52.514 Base-Backbone interact. energy: -0.343 local terms energy: -65.686211 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -11.410 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: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -115.263333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.263333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.263333 (E_RNA) where: Base-Base interactions energy: -45.910 where: short stacking energy: -35.045 Base-Backbone interact. energy: -0.030 local terms energy: -69.322626 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -81.572790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.572790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.572790 (E_RNA) where: Base-Base interactions energy: -26.977 where: short stacking energy: -18.256 Base-Backbone interact. energy: -0.350 local terms energy: -54.245617 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -9.524 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -84.863305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.863305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.863305 (E_RNA) where: Base-Base interactions energy: -27.022 where: short stacking energy: -18.674 Base-Backbone interact. energy: -0.167 local terms energy: -57.674654 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -80.783597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.783597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.783597 (E_RNA) where: Base-Base interactions energy: -26.074 where: short stacking energy: -22.030 Base-Backbone interact. energy: -0.499 local terms energy: -54.211089 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -1.332 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -239.198117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.198117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.198117 (E_RNA) where: Base-Base interactions energy: -149.954 where: short stacking energy: -75.215 Base-Backbone interact. energy: -0.005 local terms energy: -89.238942 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -224.947488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.947488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.947488 (E_RNA) where: Base-Base interactions energy: -143.148 where: short stacking energy: -72.168 Base-Backbone interact. energy: -0.002 local terms energy: -81.797395 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -178.080634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.080634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.080634 (E_RNA) where: Base-Base interactions energy: -105.624 where: short stacking energy: -52.486 Base-Backbone interact. energy: -0.714 local terms energy: -71.742818 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -196.446636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.446636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.446636 (E_RNA) where: Base-Base interactions energy: -120.389 where: short stacking energy: -50.862 Base-Backbone interact. energy: -0.880 local terms energy: -75.178075 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -14.911 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -170.770674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.770674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.770674 (E_RNA) where: Base-Base interactions energy: -103.219 where: short stacking energy: -43.778 Base-Backbone interact. energy: -0.937 local terms energy: -66.614698 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -12.939 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: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -158.962075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.962075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.962075 (E_RNA) where: Base-Base interactions energy: -92.797 where: short stacking energy: -48.704 Base-Backbone interact. energy: -0.138 local terms energy: -66.026777 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -87.542621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.542621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.542621 (E_RNA) where: Base-Base interactions energy: -31.783 where: short stacking energy: -27.393 Base-Backbone interact. energy: -0.116 local terms energy: -55.643539 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -5.195 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -106.309332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.309332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.309332 (E_RNA) where: Base-Base interactions energy: -47.492 where: short stacking energy: -47.492 Base-Backbone interact. energy: -0.003 local terms energy: -58.814519 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -2.763 tors. eta vs tors. theta energy: -15.272 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: 11 Temperature: 1.300000 Total energy: -79.563139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.563139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.563139 (E_RNA) where: Base-Base interactions energy: -28.168 where: short stacking energy: -28.168 Base-Backbone interact. energy: -0.857 local terms energy: -50.537884 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -78.068963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.068963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.068963 (E_RNA) where: Base-Base interactions energy: -26.211 where: short stacking energy: -23.866 Base-Backbone interact. energy: -0.352 local terms energy: -51.506529 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -239.454448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.454448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.454448 (E_RNA) where: Base-Base interactions energy: -155.163 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.008 local terms energy: -84.283806 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -220.153779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.153779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.153779 (E_RNA) where: Base-Base interactions energy: -136.656 where: short stacking energy: -65.098 Base-Backbone interact. energy: -0.194 local terms energy: -83.304116 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -201.004642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.004642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.004642 (E_RNA) where: Base-Base interactions energy: -133.848 where: short stacking energy: -63.632 Base-Backbone interact. energy: -0.019 local terms energy: -67.137583 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -9.900 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -8.935 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: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -158.660783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.660783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.660783 (E_RNA) where: Base-Base interactions energy: -96.556 where: short stacking energy: -41.782 Base-Backbone interact. energy: -0.446 local terms energy: -61.658615 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -7.379 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: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -189.598577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.598577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.598577 (E_RNA) where: Base-Base interactions energy: -123.469 where: short stacking energy: -62.069 Base-Backbone interact. energy: -0.051 local terms energy: -66.078689 where: bonds (distance) C4'-P energy: -10.938 bonds (distance) P-C4' energy: -4.412 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -20.359 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: 12 Temperature: 1.150000 Total energy: -121.904184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.904184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.904184 (E_RNA) where: Base-Base interactions energy: -66.157 where: short stacking energy: -49.728 Base-Backbone interact. energy: -0.090 local terms energy: -55.656427 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -8.793 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -11.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -97.482776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.482776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.482776 (E_RNA) where: Base-Base interactions energy: -42.740 where: short stacking energy: -36.748 Base-Backbone interact. energy: -1.036 local terms energy: -53.706983 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -97.813127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.813127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.813127 (E_RNA) where: Base-Base interactions energy: -43.080 where: short stacking energy: -30.540 Base-Backbone interact. energy: -0.166 local terms energy: -54.567939 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -7.251 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: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -81.405849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.405849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.405849 (E_RNA) where: Base-Base interactions energy: -27.114 where: short stacking energy: -27.114 Base-Backbone interact. energy: -0.231 local terms energy: -54.060679 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -10.432 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -90.398240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.398240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.398240 (E_RNA) where: Base-Base interactions energy: -41.835 where: short stacking energy: -19.334 Base-Backbone interact. energy: -0.204 local terms energy: -48.358959 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -4.039 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: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -241.967098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.967098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.967098 (E_RNA) where: Base-Base interactions energy: -157.456 where: short stacking energy: -83.600 Base-Backbone interact. energy: -0.007 local terms energy: -84.503478 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -216.852242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.852242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.852242 (E_RNA) where: Base-Base interactions energy: -132.699 where: short stacking energy: -58.283 Base-Backbone interact. energy: -0.612 local terms energy: -83.541803 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -190.518809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.518809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.518809 (E_RNA) where: Base-Base interactions energy: -117.286 where: short stacking energy: -59.985 Base-Backbone interact. energy: -0.105 local terms energy: -73.127582 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -193.767469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.767469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.767469 (E_RNA) where: Base-Base interactions energy: -116.590 where: short stacking energy: -57.802 Base-Backbone interact. energy: -0.033 local terms energy: -77.144612 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -153.291766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.291766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.291766 (E_RNA) where: Base-Base interactions energy: -90.777 where: short stacking energy: -43.012 Base-Backbone interact. energy: -1.266 local terms energy: -61.248545 where: bonds (distance) C4'-P energy: -7.790 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -12.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -126.025424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.025424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.025424 (E_RNA) where: Base-Base interactions energy: -64.522 where: short stacking energy: -23.168 Base-Backbone interact. energy: -1.850 local terms energy: -59.653072 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -8.191 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: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -95.894863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.894863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.894863 (E_RNA) where: Base-Base interactions energy: -40.529 where: short stacking energy: -40.201 Base-Backbone interact. energy: 1.108 local terms energy: -56.474451 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -88.389220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.389220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.389220 (E_RNA) where: Base-Base interactions energy: -26.065 where: short stacking energy: -22.743 Base-Backbone interact. energy: -0.271 local terms energy: -62.052531 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -5.132 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: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -82.508766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.508766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.508766 (E_RNA) where: Base-Base interactions energy: -27.875 where: short stacking energy: -27.875 Base-Backbone interact. energy: 0.621 local terms energy: -55.255249 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -85.365401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.365401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.365401 (E_RNA) where: Base-Base interactions energy: -29.902 where: short stacking energy: -29.902 Base-Backbone interact. energy: -0.114 local terms energy: -55.349104 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -5.658 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: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -240.120121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.120121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.120121 (E_RNA) where: Base-Base interactions energy: -158.346 where: short stacking energy: -75.077 Base-Backbone interact. energy: -0.106 local terms energy: -81.668566 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -214.098893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.098893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.098893 (E_RNA) where: Base-Base interactions energy: -138.994 where: short stacking energy: -63.370 Base-Backbone interact. energy: 0.409 local terms energy: -75.514116 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -11.962 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: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -201.613963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.613963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.613963 (E_RNA) where: Base-Base interactions energy: -123.968 where: short stacking energy: -54.100 Base-Backbone interact. energy: -0.123 local terms energy: -77.523072 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -14.202 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: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -191.316174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.316174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.316174 (E_RNA) where: Base-Base interactions energy: -124.286 where: short stacking energy: -56.506 Base-Backbone interact. energy: -1.562 local terms energy: -65.468451 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -12.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -174.600501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.600501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.600501 (E_RNA) where: Base-Base interactions energy: -101.917 where: short stacking energy: -55.300 Base-Backbone interact. energy: 0.766 local terms energy: -73.448773 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -11.748 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: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -118.184001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.184001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.184001 (E_RNA) where: Base-Base interactions energy: -58.160 where: short stacking energy: -44.230 Base-Backbone interact. energy: -0.190 local terms energy: -59.834126 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -129.513758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.513758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.513758 (E_RNA) where: Base-Base interactions energy: -66.953 where: short stacking energy: -28.973 Base-Backbone interact. energy: 0.063 local terms energy: -62.624170 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -92.440549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.440549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.440549 (E_RNA) where: Base-Base interactions energy: -36.685 where: short stacking energy: -34.069 Base-Backbone interact. energy: -0.109 local terms energy: -55.645982 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -84.365012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.365012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.365012 (E_RNA) where: Base-Base interactions energy: -32.664 where: short stacking energy: -28.317 Base-Backbone interact. energy: -0.156 local terms energy: -51.544561 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -82.411412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.411412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.411412 (E_RNA) where: Base-Base interactions energy: -28.495 where: short stacking energy: -28.495 Base-Backbone interact. energy: -0.164 local terms energy: -53.752345 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -215.493356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.493356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.493356 (E_RNA) where: Base-Base interactions energy: -144.963 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.426 local terms energy: -70.103389 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -229.030667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.030667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.030667 (E_RNA) where: Base-Base interactions energy: -150.377 where: short stacking energy: -74.735 Base-Backbone interact. energy: -0.004 local terms energy: -78.649726 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -205.818050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.818050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.818050 (E_RNA) where: Base-Base interactions energy: -129.363 where: short stacking energy: -58.889 Base-Backbone interact. energy: -0.047 local terms energy: -76.408904 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -165.355525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.355525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.355525 (E_RNA) where: Base-Base interactions energy: -91.680 where: short stacking energy: -53.440 Base-Backbone interact. energy: -0.797 local terms energy: -72.877575 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -14.440 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: 15 Temperature: 1.100000 Total energy: -197.139510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.139510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.139510 (E_RNA) where: Base-Base interactions energy: -117.762 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.010 local terms energy: -79.366918 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -101.968780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.968780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.968780 (E_RNA) where: Base-Base interactions energy: -44.426 where: short stacking energy: -15.526 Base-Backbone interact. energy: 0.072 local terms energy: -57.614076 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -104.434022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.434022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.434022 (E_RNA) where: Base-Base interactions energy: -53.235 where: short stacking energy: -32.049 Base-Backbone interact. energy: -0.386 local terms energy: -50.812638 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -8.715 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -85.929684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.929684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.929684 (E_RNA) where: Base-Base interactions energy: -29.212 where: short stacking energy: -23.076 Base-Backbone interact. energy: -0.240 local terms energy: -56.477733 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -91.930924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.930924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.930924 (E_RNA) where: Base-Base interactions energy: -37.114 where: short stacking energy: -23.267 Base-Backbone interact. energy: -0.623 local terms energy: -54.193169 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -76.127396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.127396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.127396 (E_RNA) where: Base-Base interactions energy: -28.677 where: short stacking energy: -28.677 Base-Backbone interact. energy: -0.240 local terms energy: -47.211028 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -233.347490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.347490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.347490 (E_RNA) where: Base-Base interactions energy: -150.001 where: short stacking energy: -74.683 Base-Backbone interact. energy: -0.009 local terms energy: -83.337321 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -210.045199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.045199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.045199 (E_RNA) where: Base-Base interactions energy: -135.435 where: short stacking energy: -52.370 Base-Backbone interact. energy: -0.096 local terms energy: -74.514601 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -14.133 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: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -212.445390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.445390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.445390 (E_RNA) where: Base-Base interactions energy: -129.324 where: short stacking energy: -69.000 Base-Backbone interact. energy: -0.059 local terms energy: -83.062385 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -171.412072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.412072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.412072 (E_RNA) where: Base-Base interactions energy: -102.775 where: short stacking energy: -40.471 Base-Backbone interact. energy: -0.681 local terms energy: -67.955528 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -192.564781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.564781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.564781 (E_RNA) where: Base-Base interactions energy: -122.602 where: short stacking energy: -49.498 Base-Backbone interact. energy: -0.181 local terms energy: -69.781320 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -11.521 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: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -97.666762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.666762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.666762 (E_RNA) where: Base-Base interactions energy: -42.163 where: short stacking energy: -25.852 Base-Backbone interact. energy: 1.234 local terms energy: -56.737375 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -9.090 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -106.283672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.283672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.283672 (E_RNA) where: Base-Base interactions energy: -48.720 where: short stacking energy: -38.827 Base-Backbone interact. energy: -0.353 local terms energy: -57.210339 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -10.319 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -79.408482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.408482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.408482 (E_RNA) where: Base-Base interactions energy: -29.857 where: short stacking energy: -25.104 Base-Backbone interact. energy: 0.008 local terms energy: -49.559291 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: 0.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -84.627086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.627086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.627086 (E_RNA) where: Base-Base interactions energy: -28.583 where: short stacking energy: -21.110 Base-Backbone interact. energy: 0.872 local terms energy: -56.916249 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -85.765414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.765414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.765414 (E_RNA) where: Base-Base interactions energy: -25.849 where: short stacking energy: -24.322 Base-Backbone interact. energy: -0.195 local terms energy: -59.720744 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -241.561526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.561526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.561526 (E_RNA) where: Base-Base interactions energy: -148.703 where: short stacking energy: -78.514 Base-Backbone interact. energy: -0.003 local terms energy: -92.856019 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -215.035804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.035804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.035804 (E_RNA) where: Base-Base interactions energy: -138.214 where: short stacking energy: -66.741 Base-Backbone interact. energy: -0.025 local terms energy: -76.796816 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -19.398 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: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -200.221590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.221590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.221590 (E_RNA) where: Base-Base interactions energy: -123.727 where: short stacking energy: -60.511 Base-Backbone interact. energy: -0.015 local terms energy: -76.478982 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -197.294356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.294356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.294356 (E_RNA) where: Base-Base interactions energy: -136.410 where: short stacking energy: -64.438 Base-Backbone interact. energy: 1.354 local terms energy: -62.238468 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -11.441 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -149.330998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.330998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.330998 (E_RNA) where: Base-Base interactions energy: -98.822 where: short stacking energy: -35.623 Base-Backbone interact. energy: -0.442 local terms energy: -50.067217 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -105.048167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.048167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.048167 (E_RNA) where: Base-Base interactions energy: -34.866 where: short stacking energy: -34.858 Base-Backbone interact. energy: -0.004 local terms energy: -70.177369 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -87.048317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.048317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.048317 (E_RNA) where: Base-Base interactions energy: -27.557 where: short stacking energy: -27.557 Base-Backbone interact. energy: -0.095 local terms energy: -59.396966 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -89.580323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.580323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.580323 (E_RNA) where: Base-Base interactions energy: -46.720 where: short stacking energy: -27.510 Base-Backbone interact. energy: 5.448 local terms energy: -48.308218 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -7.202 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -85.924592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.924592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.924592 (E_RNA) where: Base-Base interactions energy: -34.748 where: short stacking energy: -32.089 Base-Backbone interact. energy: -0.093 local terms energy: -51.083823 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -81.380721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.380721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.380721 (E_RNA) where: Base-Base interactions energy: -29.832 where: short stacking energy: -26.505 Base-Backbone interact. energy: -0.131 local terms energy: -51.418270 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -218.671890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.671890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.671890 (E_RNA) where: Base-Base interactions energy: -138.388 where: short stacking energy: -62.298 Base-Backbone interact. energy: -0.180 local terms energy: -80.103280 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -20.187 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -234.392054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.392054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.392054 (E_RNA) where: Base-Base interactions energy: -145.809 where: short stacking energy: -67.479 Base-Backbone interact. energy: -0.016 local terms energy: -88.567448 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -212.637332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.637332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.637332 (E_RNA) where: Base-Base interactions energy: -133.714 where: short stacking energy: -60.867 Base-Backbone interact. energy: -0.075 local terms energy: -78.848267 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -10.839 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: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -211.823685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.823685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.823685 (E_RNA) where: Base-Base interactions energy: -137.945 where: short stacking energy: -63.431 Base-Backbone interact. energy: 1.892 local terms energy: -75.771031 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -17.970 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: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -105.589473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.589473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.589473 (E_RNA) where: Base-Base interactions energy: -49.307 where: short stacking energy: -33.066 Base-Backbone interact. energy: -0.269 local terms energy: -56.013669 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -6.962 tors. eta vs tors. theta energy: -3.766 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: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -95.027789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.027789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.027789 (E_RNA) where: Base-Base interactions energy: -38.024 where: short stacking energy: -38.024 Base-Backbone interact. energy: -0.211 local terms energy: -56.792670 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -3.751 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: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -98.658416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.658416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.658416 (E_RNA) where: Base-Base interactions energy: -41.638 where: short stacking energy: -30.324 Base-Backbone interact. energy: 0.287 local terms energy: -57.306971 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -97.426037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.426037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.426037 (E_RNA) where: Base-Base interactions energy: -31.874 where: short stacking energy: -31.874 Base-Backbone interact. energy: -0.116 local terms energy: -65.436563 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -88.445208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.445208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.445208 (E_RNA) where: Base-Base interactions energy: -31.791 where: short stacking energy: -31.674 Base-Backbone interact. energy: -0.021 local terms energy: -56.633347 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -120.924895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.924895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.924895 (E_RNA) where: Base-Base interactions energy: -61.666 where: short stacking energy: -34.455 Base-Backbone interact. energy: 0.333 local terms energy: -59.591881 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -221.912441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.912441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.912441 (E_RNA) where: Base-Base interactions energy: -140.448 where: short stacking energy: -69.231 Base-Backbone interact. energy: -0.001 local terms energy: -81.462993 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -230.563808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.563808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.563808 (E_RNA) where: Base-Base interactions energy: -141.004 where: short stacking energy: -68.081 Base-Backbone interact. energy: 0.451 local terms energy: -90.010564 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -211.248940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.248940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.248940 (E_RNA) where: Base-Base interactions energy: -133.930 where: short stacking energy: -72.592 Base-Backbone interact. energy: -0.039 local terms energy: -77.279168 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -16.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -222.773866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.773866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.773866 (E_RNA) where: Base-Base interactions energy: -142.986 where: short stacking energy: -70.308 Base-Backbone interact. energy: -0.029 local terms energy: -79.758766 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -16.649 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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -130.005312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.005312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.005312 (E_RNA) where: Base-Base interactions energy: -77.556 where: short stacking energy: -40.784 Base-Backbone interact. energy: -1.147 local terms energy: -51.301817 where: bonds (distance) C4'-P energy: -6.343 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -107.402800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.402800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.402800 (E_RNA) where: Base-Base interactions energy: -42.970 where: short stacking energy: -37.187 Base-Backbone interact. energy: -0.097 local terms energy: -64.335746 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -9.145 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: 19 Temperature: 1.200000 Total energy: -90.695186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.695186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.695186 (E_RNA) where: Base-Base interactions energy: -42.748 where: short stacking energy: -37.516 Base-Backbone interact. energy: -0.172 local terms energy: -47.775009 where: bonds (distance) C4'-P energy: -9.322 bonds (distance) P-C4' energy: -10.749 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -5.567 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: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -98.009061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.009061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.009061 (E_RNA) where: Base-Base interactions energy: -40.369 where: short stacking energy: -40.369 Base-Backbone interact. energy: -0.080 local terms energy: -57.560793 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -89.508902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.508902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.508902 (E_RNA) where: Base-Base interactions energy: -38.737 where: short stacking energy: -22.418 Base-Backbone interact. energy: -0.428 local terms energy: -50.343962 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: 1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -157.539410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.539410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.539410 (E_RNA) where: Base-Base interactions energy: -99.206 where: short stacking energy: -48.752 Base-Backbone interact. energy: -0.025 local terms energy: -58.307512 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -226.621005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.621005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.621005 (E_RNA) where: Base-Base interactions energy: -148.284 where: short stacking energy: -74.103 Base-Backbone interact. energy: -0.004 local terms energy: -78.332706 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -224.837408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.837408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.837408 (E_RNA) where: Base-Base interactions energy: -142.255 where: short stacking energy: -68.737 Base-Backbone interact. energy: -0.027 local terms energy: -82.555279 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -218.083270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.083270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.083270 (E_RNA) where: Base-Base interactions energy: -137.894 where: short stacking energy: -65.752 Base-Backbone interact. energy: 1.708 local terms energy: -81.897149 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -21.729 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: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -210.775021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.775021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.775021 (E_RNA) where: Base-Base interactions energy: -132.004 where: short stacking energy: -71.812 Base-Backbone interact. energy: 1.877 local terms energy: -80.647297 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -90.499313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.499313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.499313 (E_RNA) where: Base-Base interactions energy: -36.258 where: short stacking energy: -21.896 Base-Backbone interact. energy: -0.137 local terms energy: -54.104358 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -9.405 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -104.693379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.693379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.693379 (E_RNA) where: Base-Base interactions energy: -33.974 where: short stacking energy: -31.831 Base-Backbone interact. energy: -0.094 local terms energy: -70.625670 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -13.053 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: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -98.772432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.772432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.772432 (E_RNA) where: Base-Base interactions energy: -41.386 where: short stacking energy: -22.157 Base-Backbone interact. energy: -0.205 local terms energy: -57.180944 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -83.192055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.192055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.192055 (E_RNA) where: Base-Base interactions energy: -28.280 where: short stacking energy: -26.489 Base-Backbone interact. energy: -0.364 local terms energy: -54.548192 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -145.627059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.627059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.627059 (E_RNA) where: Base-Base interactions energy: -82.937 where: short stacking energy: -33.379 Base-Backbone interact. energy: -0.073 local terms energy: -62.616711 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -6.472 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: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -73.965653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.965653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.965653 (E_RNA) where: Base-Base interactions energy: -25.348 where: short stacking energy: -19.513 Base-Backbone interact. energy: 1.605 local terms energy: -50.222484 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -7.401 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: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -231.301803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.301803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.301803 (E_RNA) where: Base-Base interactions energy: -152.178 where: short stacking energy: -71.519 Base-Backbone interact. energy: -0.116 local terms energy: -79.008011 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -232.680208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.680208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.680208 (E_RNA) where: Base-Base interactions energy: -148.186 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.043 local terms energy: -84.450652 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -221.431048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.431048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.431048 (E_RNA) where: Base-Base interactions energy: -141.993 where: short stacking energy: -65.536 Base-Backbone interact. energy: -0.001 local terms energy: -79.436394 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -19.990 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: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -192.389159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.389159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.389159 (E_RNA) where: Base-Base interactions energy: -122.818 where: short stacking energy: -53.741 Base-Backbone interact. energy: -0.138 local terms energy: -69.432751 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -119.274454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.274454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.274454 (E_RNA) where: Base-Base interactions energy: -65.219 where: short stacking energy: -40.506 Base-Backbone interact. energy: -0.031 local terms energy: -54.024153 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -4.053 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: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -101.452902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.452902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.452902 (E_RNA) where: Base-Base interactions energy: -41.825 where: short stacking energy: -41.094 Base-Backbone interact. energy: -0.015 local terms energy: -59.612822 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -108.114470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.114470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.114470 (E_RNA) where: Base-Base interactions energy: -54.298 where: short stacking energy: -33.865 Base-Backbone interact. energy: -0.033 local terms energy: -53.784073 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -147.018623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.018623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.018623 (E_RNA) where: Base-Base interactions energy: -87.585 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.470 local terms energy: -58.963724 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -10.329 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -83.997827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.997827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.997827 (E_RNA) where: Base-Base interactions energy: -36.124 where: short stacking energy: -24.745 Base-Backbone interact. energy: -0.239 local terms energy: -47.634869 where: bonds (distance) C4'-P energy: -7.947 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -11.734 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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -76.415981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.415981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.415981 (E_RNA) where: Base-Base interactions energy: -24.054 where: short stacking energy: -16.845 Base-Backbone interact. energy: 1.564 local terms energy: -53.925748 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -7.664 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: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -208.867255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.867255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.867255 (E_RNA) where: Base-Base interactions energy: -130.883 where: short stacking energy: -70.834 Base-Backbone interact. energy: 0.942 local terms energy: -78.926044 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -17.054 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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -231.023450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.023450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.023450 (E_RNA) where: Base-Base interactions energy: -147.525 where: short stacking energy: -65.313 Base-Backbone interact. energy: -0.135 local terms energy: -83.363194 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -228.188313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.188313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.188313 (E_RNA) where: Base-Base interactions energy: -144.188 where: short stacking energy: -62.752 Base-Backbone interact. energy: -0.465 local terms energy: -83.536058 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -10.179 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -196.244777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.244777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.244777 (E_RNA) where: Base-Base interactions energy: -117.922 where: short stacking energy: -54.481 Base-Backbone interact. energy: -0.662 local terms energy: -77.660820 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -114.322617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.322617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.322617 (E_RNA) where: Base-Base interactions energy: -47.352 where: short stacking energy: -31.419 Base-Backbone interact. energy: 0.232 local terms energy: -67.203309 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -103.371750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.371750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.371750 (E_RNA) where: Base-Base interactions energy: -44.740 where: short stacking energy: -32.931 Base-Backbone interact. energy: -0.077 local terms energy: -58.555048 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -8.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -163.721497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.721497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.721497 (E_RNA) where: Base-Base interactions energy: -115.264 where: short stacking energy: -46.801 Base-Backbone interact. energy: -0.679 local terms energy: -47.778801 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -10.574 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -84.060505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.060505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.060505 (E_RNA) where: Base-Base interactions energy: -27.568 where: short stacking energy: -20.575 Base-Backbone interact. energy: -0.328 local terms energy: -56.164202 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -0.634 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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -81.036088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.036088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.036088 (E_RNA) where: Base-Base interactions energy: -22.456 where: short stacking energy: -21.238 Base-Backbone interact. energy: -0.168 local terms energy: -58.412230 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -1.250 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -77.247117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.247117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.247117 (E_RNA) where: Base-Base interactions energy: -32.361 where: short stacking energy: -21.177 Base-Backbone interact. energy: -0.136 local terms energy: -44.749751 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -6.159 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -202.578647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.578647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.578647 (E_RNA) where: Base-Base interactions energy: -124.177 where: short stacking energy: -62.677 Base-Backbone interact. energy: 0.589 local terms energy: -78.990549 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -14.332 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: 23 Temperature: 0.950000 Total energy: -233.329614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.329614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.329614 (E_RNA) where: Base-Base interactions energy: -148.154 where: short stacking energy: -75.633 Base-Backbone interact. energy: -0.001 local terms energy: -85.173964 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -235.150335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.150335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.150335 (E_RNA) where: Base-Base interactions energy: -143.486 where: short stacking energy: -73.598 Base-Backbone interact. energy: -0.001 local terms energy: -91.663332 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -183.981940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.981940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.981940 (E_RNA) where: Base-Base interactions energy: -111.449 where: short stacking energy: -60.601 Base-Backbone interact. energy: -0.102 local terms energy: -72.430424 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -8.844 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: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -108.378408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.378408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.378408 (E_RNA) where: Base-Base interactions energy: -42.444 where: short stacking energy: -42.444 Base-Backbone interact. energy: 1.263 local terms energy: -67.197019 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -13.218 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: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -167.900897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.900897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.900897 (E_RNA) where: Base-Base interactions energy: -105.169 where: short stacking energy: -40.668 Base-Backbone interact. energy: -0.391 local terms energy: -62.341297 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -10.371 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -12.874 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: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -100.450457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.450457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.450457 (E_RNA) where: Base-Base interactions energy: -35.549 where: short stacking energy: -23.040 Base-Backbone interact. energy: -0.157 local terms energy: -64.744554 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -13.621 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: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -85.109767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.109767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.109767 (E_RNA) where: Base-Base interactions energy: -26.272 where: short stacking energy: -26.272 Base-Backbone interact. energy: -0.036 local terms energy: -58.802494 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -81.242801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.242801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.242801 (E_RNA) where: Base-Base interactions energy: -30.724 where: short stacking energy: -27.142 Base-Backbone interact. energy: -0.128 local terms energy: -50.391109 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: 3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -80.756767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.756767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.756767 (E_RNA) where: Base-Base interactions energy: -32.486 where: short stacking energy: -18.864 Base-Backbone interact. energy: -0.393 local terms energy: -47.877643 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -235.315320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.315320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.315320 (E_RNA) where: Base-Base interactions energy: -148.955 where: short stacking energy: -72.023 Base-Backbone interact. energy: -0.001 local terms energy: -86.358884 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -202.906043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.906043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.906043 (E_RNA) where: Base-Base interactions energy: -118.813 where: short stacking energy: -64.167 Base-Backbone interact. energy: -0.012 local terms energy: -84.080630 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -214.067713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.067713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.067713 (E_RNA) where: Base-Base interactions energy: -142.194 where: short stacking energy: -58.646 Base-Backbone interact. energy: -0.157 local terms energy: -71.716586 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -220.588174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.588174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.588174 (E_RNA) where: Base-Base interactions energy: -145.524 where: short stacking energy: -63.707 Base-Backbone interact. energy: -0.358 local terms energy: -74.706761 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -164.084492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.084492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.084492 (E_RNA) where: Base-Base interactions energy: -100.029 where: short stacking energy: -47.591 Base-Backbone interact. energy: -0.121 local terms energy: -63.933848 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -10.413 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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -91.324043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.324043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.324043 (E_RNA) where: Base-Base interactions energy: -43.289 where: short stacking energy: -43.289 Base-Backbone interact. energy: 0.111 local terms energy: -48.146202 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -8.510 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -5.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -100.530479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.530479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.530479 (E_RNA) where: Base-Base interactions energy: -41.930 where: short stacking energy: -41.930 Base-Backbone interact. energy: 0.383 local terms energy: -58.983858 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -86.787824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.787824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.787824 (E_RNA) where: Base-Base interactions energy: -36.728 where: short stacking energy: -24.972 Base-Backbone interact. energy: 0.168 local terms energy: -50.227954 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -8.638 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -86.234298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.234298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.234298 (E_RNA) where: Base-Base interactions energy: -32.978 where: short stacking energy: -26.232 Base-Backbone interact. energy: -0.693 local terms energy: -52.562966 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -4.185 tors. eta vs tors. theta energy: -0.932 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: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -81.256413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.256413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.256413 (E_RNA) where: Base-Base interactions energy: -28.308 where: short stacking energy: -16.947 Base-Backbone interact. energy: -0.026 local terms energy: -52.922760 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: 1.820 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -234.617716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.617716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.617716 (E_RNA) where: Base-Base interactions energy: -160.727 where: short stacking energy: -75.174 Base-Backbone interact. energy: -0.088 local terms energy: -73.802496 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -221.804241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.804241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.804241 (E_RNA) where: Base-Base interactions energy: -149.260 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.007 local terms energy: -72.536535 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -214.034673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.034673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.034673 (E_RNA) where: Base-Base interactions energy: -135.229 where: short stacking energy: -66.744 Base-Backbone interact. energy: -0.433 local terms energy: -78.372778 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -209.281367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.281367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.281367 (E_RNA) where: Base-Base interactions energy: -132.512 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.048 local terms energy: -76.721593 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -195.683583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.683583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.683583 (E_RNA) where: Base-Base interactions energy: -126.408 where: short stacking energy: -53.726 Base-Backbone interact. energy: 1.220 local terms energy: -70.494730 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -119.553581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.553581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.553581 (E_RNA) where: Base-Base interactions energy: -51.846 where: short stacking energy: -51.479 Base-Backbone interact. energy: -0.150 local terms energy: -67.557886 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -3.799 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -98.816964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.816964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.816964 (E_RNA) where: Base-Base interactions energy: -41.813 where: short stacking energy: -40.194 Base-Backbone interact. energy: -0.004 local terms energy: -56.999761 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -113.035354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.035354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.035354 (E_RNA) where: Base-Base interactions energy: -59.212 where: short stacking energy: -43.885 Base-Backbone interact. energy: -0.015 local terms energy: -53.807936 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -4.715 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: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -89.615351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.615351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.615351 (E_RNA) where: Base-Base interactions energy: -45.627 where: short stacking energy: -15.769 Base-Backbone interact. energy: -0.469 local terms energy: -43.519358 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -3.504 tors. eta vs tors. theta energy: 4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -94.859743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.859743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.859743 (E_RNA) where: Base-Base interactions energy: -40.383 where: short stacking energy: -40.272 Base-Backbone interact. energy: -0.011 local terms energy: -54.465374 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -234.714632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.714632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.714632 (E_RNA) where: Base-Base interactions energy: -148.955 where: short stacking energy: -77.155 Base-Backbone interact. energy: -0.060 local terms energy: -85.700088 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -202.703230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.703230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.703230 (E_RNA) where: Base-Base interactions energy: -124.502 where: short stacking energy: -59.641 Base-Backbone interact. energy: -0.719 local terms energy: -77.482227 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -16.661 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: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -210.368242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.368242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.368242 (E_RNA) where: Base-Base interactions energy: -145.265 where: short stacking energy: -57.145 Base-Backbone interact. energy: -0.308 local terms energy: -64.795446 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -196.121112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.121112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.121112 (E_RNA) where: Base-Base interactions energy: -126.243 where: short stacking energy: -53.844 Base-Backbone interact. energy: -0.658 local terms energy: -69.220652 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -8.327 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: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -200.950676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.950676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.950676 (E_RNA) where: Base-Base interactions energy: -123.431 where: short stacking energy: -60.814 Base-Backbone interact. energy: -0.266 local terms energy: -77.253691 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -17.054 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: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -98.329142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.329142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.329142 (E_RNA) where: Base-Base interactions energy: -35.356 where: short stacking energy: -30.913 Base-Backbone interact. energy: -0.030 local terms energy: -62.943049 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -106.695766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.695766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.695766 (E_RNA) where: Base-Base interactions energy: -43.586 where: short stacking energy: -41.026 Base-Backbone interact. energy: 0.776 local terms energy: -63.885755 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -98.696932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.696932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.696932 (E_RNA) where: Base-Base interactions energy: -38.100 where: short stacking energy: -29.256 Base-Backbone interact. energy: 0.320 local terms energy: -60.916866 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -82.736544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.736544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.736544 (E_RNA) where: Base-Base interactions energy: -36.238 where: short stacking energy: -29.222 Base-Backbone interact. energy: -0.706 local terms energy: -45.792311 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -11.089 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -80.406097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.406097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.406097 (E_RNA) where: Base-Base interactions energy: -41.046 where: short stacking energy: -10.791 Base-Backbone interact. energy: -0.146 local terms energy: -39.214132 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: 8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -244.145629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.145629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.145629 (E_RNA) where: Base-Base interactions energy: -160.047 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.004 local terms energy: -84.094562 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -221.388623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.388623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.388623 (E_RNA) where: Base-Base interactions energy: -137.761 where: short stacking energy: -64.021 Base-Backbone interact. energy: -0.050 local terms energy: -83.577987 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -12.356 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: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -200.854978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.854978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.854978 (E_RNA) where: Base-Base interactions energy: -121.183 where: short stacking energy: -70.963 Base-Backbone interact. energy: -0.925 local terms energy: -78.746169 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -199.762295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.762295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.762295 (E_RNA) where: Base-Base interactions energy: -122.220 where: short stacking energy: -69.130 Base-Backbone interact. energy: -0.941 local terms energy: -76.600543 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -186.904698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.904698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.904698 (E_RNA) where: Base-Base interactions energy: -115.068 where: short stacking energy: -56.107 Base-Backbone interact. energy: 0.404 local terms energy: -72.240335 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -106.174992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.174992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.174992 (E_RNA) where: Base-Base interactions energy: -44.014 where: short stacking energy: -19.848 Base-Backbone interact. energy: -0.014 local terms energy: -62.146927 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -108.107262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.107262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.107262 (E_RNA) where: Base-Base interactions energy: -43.841 where: short stacking energy: -43.841 Base-Backbone interact. energy: -0.103 local terms energy: -64.162871 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -9.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -110.426450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.426450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.426450 (E_RNA) where: Base-Base interactions energy: -46.200 where: short stacking energy: -40.624 Base-Backbone interact. energy: -0.044 local terms energy: -64.182202 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -9.050 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: 27 Temperature: 1.300000 Total energy: -87.192320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.192320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.192320 (E_RNA) where: Base-Base interactions energy: -33.273 where: short stacking energy: -27.628 Base-Backbone interact. energy: 1.553 local terms energy: -55.471921 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: 0.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -74.995766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.995766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.995766 (E_RNA) where: Base-Base interactions energy: -19.539 where: short stacking energy: -12.501 Base-Backbone interact. energy: -0.050 local terms energy: -55.406156 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: 0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -251.303777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.303777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.303777 (E_RNA) where: Base-Base interactions energy: -174.136 where: short stacking energy: -73.253 Base-Backbone interact. energy: -0.088 local terms energy: -77.079057 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -222.410633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.410633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.410633 (E_RNA) where: Base-Base interactions energy: -152.547 where: short stacking energy: -52.543 Base-Backbone interact. energy: -0.196 local terms energy: -69.667632 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -10.357 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -10.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -215.316295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.316295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.316295 (E_RNA) where: Base-Base interactions energy: -136.955 where: short stacking energy: -63.794 Base-Backbone interact. energy: -0.029 local terms energy: -78.333083 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -192.787230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.787230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.787230 (E_RNA) where: Base-Base interactions energy: -113.221 where: short stacking energy: -60.186 Base-Backbone interact. energy: -0.006 local terms energy: -79.560237 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -15.526 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: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -194.805438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.805438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.805438 (E_RNA) where: Base-Base interactions energy: -123.457 where: short stacking energy: -56.327 Base-Backbone interact. energy: -0.160 local terms energy: -71.187910 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -14.424 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: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -133.721245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.721245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.721245 (E_RNA) where: Base-Base interactions energy: -79.262 where: short stacking energy: -29.641 Base-Backbone interact. energy: -0.255 local terms energy: -54.204413 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -9.611 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -107.076977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.076977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.076977 (E_RNA) where: Base-Base interactions energy: -52.726 where: short stacking energy: -40.411 Base-Backbone interact. energy: -0.132 local terms energy: -54.218679 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -1.552 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: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -77.590945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.590945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.590945 (E_RNA) where: Base-Base interactions energy: -24.743 where: short stacking energy: -24.033 Base-Backbone interact. energy: -0.395 local terms energy: -52.453228 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: 3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -86.878081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.878081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.878081 (E_RNA) where: Base-Base interactions energy: -31.959 where: short stacking energy: -31.959 Base-Backbone interact. energy: -0.011 local terms energy: -54.908189 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -6.330 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: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -83.248031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.248031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.248031 (E_RNA) where: Base-Base interactions energy: -35.661 where: short stacking energy: -28.095 Base-Backbone interact. energy: -0.093 local terms energy: -47.494492 where: bonds (distance) C4'-P energy: -6.879 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -4.127 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -249.144852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.144852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.144852 (E_RNA) where: Base-Base interactions energy: -168.087 where: short stacking energy: -72.644 Base-Backbone interact. energy: -0.065 local terms energy: -80.992018 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -216.940555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.940555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.940555 (E_RNA) where: Base-Base interactions energy: -139.823 where: short stacking energy: -68.385 Base-Backbone interact. energy: -0.017 local terms energy: -77.100759 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -17.891 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: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -223.236431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.236431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.236431 (E_RNA) where: Base-Base interactions energy: -146.573 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.117 local terms energy: -76.546968 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -198.739201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.739201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.739201 (E_RNA) where: Base-Base interactions energy: -122.484 where: short stacking energy: -56.718 Base-Backbone interact. energy: -0.128 local terms energy: -76.127498 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -193.151639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.151639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.151639 (E_RNA) where: Base-Base interactions energy: -116.077 where: short stacking energy: -57.089 Base-Backbone interact. energy: 0.044 local terms energy: -77.118631 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -10.674 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: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -93.280582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.280582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.280582 (E_RNA) where: Base-Base interactions energy: -38.028 where: short stacking energy: -37.439 Base-Backbone interact. energy: 0.249 local terms energy: -55.501265 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -127.339317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.339317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.339317 (E_RNA) where: Base-Base interactions energy: -56.868 where: short stacking energy: -47.926 Base-Backbone interact. energy: -0.008 local terms energy: -70.463875 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -14.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -92.483761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.483761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.483761 (E_RNA) where: Base-Base interactions energy: -34.946 where: short stacking energy: -33.343 Base-Backbone interact. energy: -0.034 local terms energy: -57.504168 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -90.348145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.348145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.348145 (E_RNA) where: Base-Base interactions energy: -33.956 where: short stacking energy: -27.101 Base-Backbone interact. energy: 1.149 local terms energy: -57.541110 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -81.016368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.016368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.016368 (E_RNA) where: Base-Base interactions energy: -30.546 where: short stacking energy: -21.620 Base-Backbone interact. energy: -0.171 local terms energy: -50.299676 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: 3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -247.765958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.765958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.765958 (E_RNA) where: Base-Base interactions energy: -163.665 where: short stacking energy: -67.057 Base-Backbone interact. energy: -0.049 local terms energy: -84.052433 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -218.725486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.725486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.725486 (E_RNA) where: Base-Base interactions energy: -140.562 where: short stacking energy: -65.517 Base-Backbone interact. energy: 0.005 local terms energy: -78.168403 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -13.541 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: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -200.122938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.122938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.122938 (E_RNA) where: Base-Base interactions energy: -126.297 where: short stacking energy: -60.933 Base-Backbone interact. energy: -0.020 local terms energy: -73.806109 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -201.561677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.561677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.561677 (E_RNA) where: Base-Base interactions energy: -131.391 where: short stacking energy: -53.319 Base-Backbone interact. energy: -0.021 local terms energy: -70.149219 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -13.395 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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -157.091705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.091705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.091705 (E_RNA) where: Base-Base interactions energy: -99.168 where: short stacking energy: -35.995 Base-Backbone interact. energy: -0.271 local terms energy: -57.651961 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -132.198326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.198326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.198326 (E_RNA) where: Base-Base interactions energy: -80.597 where: short stacking energy: -47.543 Base-Backbone interact. energy: -0.016 local terms energy: -51.585656 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -11.197 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -2.348 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: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -97.866757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.866757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.866757 (E_RNA) where: Base-Base interactions energy: -54.057 where: short stacking energy: -46.392 Base-Backbone interact. energy: -0.040 local terms energy: -43.769030 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -2.796 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: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -95.713342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.713342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.713342 (E_RNA) where: Base-Base interactions energy: -40.451 where: short stacking energy: -38.271 Base-Backbone interact. energy: -0.180 local terms energy: -55.082815 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -89.092714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.092714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.092714 (E_RNA) where: Base-Base interactions energy: -32.195 where: short stacking energy: -17.609 Base-Backbone interact. energy: -0.192 local terms energy: -56.706217 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -73.208452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.208452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.208452 (E_RNA) where: Base-Base interactions energy: -32.719 where: short stacking energy: -18.812 Base-Backbone interact. energy: -0.274 local terms energy: -40.215245 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -5.693 tors. eta vs tors. theta energy: 3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -250.621118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.621118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.621118 (E_RNA) where: Base-Base interactions energy: -167.564 where: short stacking energy: -72.110 Base-Backbone interact. energy: -0.004 local terms energy: -83.053408 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -207.446609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.446609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.446609 (E_RNA) where: Base-Base interactions energy: -139.135 where: short stacking energy: -63.225 Base-Backbone interact. energy: -0.079 local terms energy: -68.232174 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -214.142355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.142355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.142355 (E_RNA) where: Base-Base interactions energy: -133.651 where: short stacking energy: -69.466 Base-Backbone interact. energy: -1.007 local terms energy: -79.484212 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -192.469418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.469418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.469418 (E_RNA) where: Base-Base interactions energy: -127.062 where: short stacking energy: -56.891 Base-Backbone interact. energy: 0.338 local terms energy: -65.745363 where: bonds (distance) C4'-P energy: -12.312 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -169.036855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.036855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.036855 (E_RNA) where: Base-Base interactions energy: -114.359 where: short stacking energy: -51.017 Base-Backbone interact. energy: -0.224 local terms energy: -54.454079 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -12.883 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -8.574 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: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -151.136046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.136046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.136046 (E_RNA) where: Base-Base interactions energy: -85.350 where: short stacking energy: -42.809 Base-Backbone interact. energy: -0.530 local terms energy: -65.256642 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -10.994 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: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -89.452240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.452240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.452240 (E_RNA) where: Base-Base interactions energy: -42.192 where: short stacking energy: -25.892 Base-Backbone interact. energy: -0.919 local terms energy: -46.341633 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -5.164 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: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -97.071067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.071067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.071067 (E_RNA) where: Base-Base interactions energy: -43.998 where: short stacking energy: -24.941 Base-Backbone interact. energy: -0.183 local terms energy: -52.890022 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -6.196 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -82.603057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.603057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.603057 (E_RNA) where: Base-Base interactions energy: -26.265 where: short stacking energy: -22.561 Base-Backbone interact. energy: -0.142 local terms energy: -56.196730 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -5.933 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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -83.202101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.202101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.202101 (E_RNA) where: Base-Base interactions energy: -33.692 where: short stacking energy: -25.037 Base-Backbone interact. energy: -0.046 local terms energy: -49.464198 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -4.843 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -250.736352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.736352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.736352 (E_RNA) where: Base-Base interactions energy: -166.173 where: short stacking energy: -70.854 Base-Backbone interact. energy: -0.089 local terms energy: -84.474340 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -199.818362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.818362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.818362 (E_RNA) where: Base-Base interactions energy: -129.345 where: short stacking energy: -56.098 Base-Backbone interact. energy: -0.131 local terms energy: -70.342463 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -9.388 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -220.533231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.533231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.533231 (E_RNA) where: Base-Base interactions energy: -154.262 where: short stacking energy: -61.395 Base-Backbone interact. energy: -0.765 local terms energy: -65.505814 where: bonds (distance) C4'-P energy: -9.170 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -194.575818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.575818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.575818 (E_RNA) where: Base-Base interactions energy: -118.276 where: short stacking energy: -65.238 Base-Backbone interact. energy: 0.301 local terms energy: -76.600888 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -182.305698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.305698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.305698 (E_RNA) where: Base-Base interactions energy: -105.071 where: short stacking energy: -42.018 Base-Backbone interact. energy: -0.944 local terms energy: -76.289949 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -169.914937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.914937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.914937 (E_RNA) where: Base-Base interactions energy: -102.906 where: short stacking energy: -54.433 Base-Backbone interact. energy: -0.069 local terms energy: -66.940578 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -6.017 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -96.518449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.518449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.518449 (E_RNA) where: Base-Base interactions energy: -35.473 where: short stacking energy: -28.763 Base-Backbone interact. energy: 1.113 local terms energy: -62.158671 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -3.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -92.733789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.733789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.733789 (E_RNA) where: Base-Base interactions energy: -46.878 where: short stacking energy: -19.845 Base-Backbone interact. energy: -0.187 local terms energy: -45.668763 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: 0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -75.741459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.741459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.741459 (E_RNA) where: Base-Base interactions energy: -25.259 where: short stacking energy: -11.240 Base-Backbone interact. energy: -0.402 local terms energy: -50.079772 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -7.290 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: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -76.888607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.888607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.888607 (E_RNA) where: Base-Base interactions energy: -24.717 where: short stacking energy: -24.717 Base-Backbone interact. energy: 0.364 local terms energy: -52.536484 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -10.112 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -3.205 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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -236.699701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.699701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.699701 (E_RNA) where: Base-Base interactions energy: -149.252 where: short stacking energy: -71.483 Base-Backbone interact. energy: -0.016 local terms energy: -87.431609 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -214.468440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.468440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.468440 (E_RNA) where: Base-Base interactions energy: -137.827 where: short stacking energy: -61.523 Base-Backbone interact. energy: -0.090 local terms energy: -76.551666 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -197.533086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.533086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.533086 (E_RNA) where: Base-Base interactions energy: -119.188 where: short stacking energy: -62.577 Base-Backbone interact. energy: -0.257 local terms energy: -78.088627 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -207.747841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.747841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.747841 (E_RNA) where: Base-Base interactions energy: -133.560 where: short stacking energy: -60.418 Base-Backbone interact. energy: -0.039 local terms energy: -74.149359 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -180.631125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.631125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.631125 (E_RNA) where: Base-Base interactions energy: -114.711 where: short stacking energy: -53.824 Base-Backbone interact. energy: -0.139 local terms energy: -65.780927 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -172.808305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.808305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.808305 (E_RNA) where: Base-Base interactions energy: -107.408 where: short stacking energy: -51.894 Base-Backbone interact. energy: -0.100 local terms energy: -65.299762 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -87.120168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.120168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.120168 (E_RNA) where: Base-Base interactions energy: -27.445 where: short stacking energy: -27.445 Base-Backbone interact. energy: -0.144 local terms energy: -59.531037 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -7.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -91.742788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.742788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.742788 (E_RNA) where: Base-Base interactions energy: -40.133 where: short stacking energy: -36.087 Base-Backbone interact. energy: 1.784 local terms energy: -53.393647 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -3.733 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -85.294019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.294019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.294019 (E_RNA) where: Base-Base interactions energy: -32.339 where: short stacking energy: -18.648 Base-Backbone interact. energy: -0.007 local terms energy: -52.948704 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -86.605627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.605627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.605627 (E_RNA) where: Base-Base interactions energy: -33.869 where: short stacking energy: -23.829 Base-Backbone interact. energy: -0.302 local terms energy: -52.434428 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -1.677 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: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -232.564617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.564617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.564617 (E_RNA) where: Base-Base interactions energy: -140.868 where: short stacking energy: -71.053 Base-Backbone interact. energy: -0.039 local terms energy: -91.657706 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -23.157 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -230.320955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.320955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.320955 (E_RNA) where: Base-Base interactions energy: -141.342 where: short stacking energy: -65.052 Base-Backbone interact. energy: -0.402 local terms energy: -88.576939 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -209.563735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.563735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.563735 (E_RNA) where: Base-Base interactions energy: -131.377 where: short stacking energy: -71.706 Base-Backbone interact. energy: -0.003 local terms energy: -78.183376 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -191.866651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.866651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.866651 (E_RNA) where: Base-Base interactions energy: -119.506 where: short stacking energy: -56.658 Base-Backbone interact. energy: -0.001 local terms energy: -72.359078 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -9.168 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: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -181.633135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.633135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.633135 (E_RNA) where: Base-Base interactions energy: -104.095 where: short stacking energy: -54.473 Base-Backbone interact. energy: -0.008 local terms energy: -77.530469 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -201.749910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.749910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.749910 (E_RNA) where: Base-Base interactions energy: -127.352 where: short stacking energy: -69.415 Base-Backbone interact. energy: -0.055 local terms energy: -74.342887 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -19.913 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: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -106.346995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.346995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.346995 (E_RNA) where: Base-Base interactions energy: -47.691 where: short stacking energy: -30.357 Base-Backbone interact. energy: -0.172 local terms energy: -58.484272 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -11.520 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -103.351186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.351186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.351186 (E_RNA) where: Base-Base interactions energy: -53.941 where: short stacking energy: -20.336 Base-Backbone interact. energy: -0.585 local terms energy: -48.825409 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -7.517 flat angles P-C4'-P energy: -10.236 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: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -86.654252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.654252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.654252 (E_RNA) where: Base-Base interactions energy: -31.209 where: short stacking energy: -19.493 Base-Backbone interact. energy: -0.273 local terms energy: -55.173072 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: 1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -85.858828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.858828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.858828 (E_RNA) where: Base-Base interactions energy: -38.507 where: short stacking energy: -37.455 Base-Backbone interact. energy: -0.313 local terms energy: -47.038802 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -8.419 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -4.393 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -239.500103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.500103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.500103 (E_RNA) where: Base-Base interactions energy: -157.418 where: short stacking energy: -73.476 Base-Backbone interact. energy: -0.054 local terms energy: -82.028395 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -217.851341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.851341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.851341 (E_RNA) where: Base-Base interactions energy: -131.584 where: short stacking energy: -64.703 Base-Backbone interact. energy: -0.001 local terms energy: -86.266816 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -207.415761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.415761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.415761 (E_RNA) where: Base-Base interactions energy: -127.119 where: short stacking energy: -56.981 Base-Backbone interact. energy: -0.423 local terms energy: -79.873941 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -190.110241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.110241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.110241 (E_RNA) where: Base-Base interactions energy: -121.138 where: short stacking energy: -68.590 Base-Backbone interact. energy: -0.339 local terms energy: -68.633615 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -175.607922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.607922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.607922 (E_RNA) where: Base-Base interactions energy: -106.723 where: short stacking energy: -44.116 Base-Backbone interact. energy: -0.702 local terms energy: -68.182294 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -159.359987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.359987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.359987 (E_RNA) where: Base-Base interactions energy: -98.449 where: short stacking energy: -41.285 Base-Backbone interact. energy: -0.192 local terms energy: -60.719299 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -10.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -94.782373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.782373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.782373 (E_RNA) where: Base-Base interactions energy: -41.268 where: short stacking energy: -37.514 Base-Backbone interact. energy: -0.126 local terms energy: -53.388876 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -91.972450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.972450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.972450 (E_RNA) where: Base-Base interactions energy: -31.058 where: short stacking energy: -25.154 Base-Backbone interact. energy: -0.243 local terms energy: -60.672069 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -78.139113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.139113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.139113 (E_RNA) where: Base-Base interactions energy: -19.235 where: short stacking energy: -19.235 Base-Backbone interact. energy: -0.003 local terms energy: -58.901166 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -82.563362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.563362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.563362 (E_RNA) where: Base-Base interactions energy: -25.223 where: short stacking energy: -15.009 Base-Backbone interact. energy: -1.132 local terms energy: -56.208252 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: 2.479 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: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -241.346710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.346710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.346710 (E_RNA) where: Base-Base interactions energy: -159.203 where: short stacking energy: -66.200 Base-Backbone interact. energy: -0.097 local terms energy: -82.047160 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -228.607337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.607337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.607337 (E_RNA) where: Base-Base interactions energy: -149.827 where: short stacking energy: -70.695 Base-Backbone interact. energy: -0.197 local terms energy: -78.583255 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -207.149151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.149151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.149151 (E_RNA) where: Base-Base interactions energy: -132.063 where: short stacking energy: -63.644 Base-Backbone interact. energy: -0.001 local terms energy: -75.085481 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -15.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -192.426984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.426984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.426984 (E_RNA) where: Base-Base interactions energy: -116.307 where: short stacking energy: -59.784 Base-Backbone interact. energy: -0.153 local terms energy: -75.967309 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -195.768876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.768876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.768876 (E_RNA) where: Base-Base interactions energy: -123.319 where: short stacking energy: -61.635 Base-Backbone interact. energy: -0.108 local terms energy: -72.341880 where: bonds (distance) C4'-P energy: -8.276 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -160.764702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.764702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.764702 (E_RNA) where: Base-Base interactions energy: -103.938 where: short stacking energy: -51.246 Base-Backbone interact. energy: -0.048 local terms energy: -56.778684 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -9.726 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -83.950796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.950796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.950796 (E_RNA) where: Base-Base interactions energy: -30.822 where: short stacking energy: -28.528 Base-Backbone interact. energy: -0.270 local terms energy: -52.858285 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: 2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -104.708640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.708640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.708640 (E_RNA) where: Base-Base interactions energy: -44.741 where: short stacking energy: -37.154 Base-Backbone interact. energy: -0.167 local terms energy: -59.800546 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -12.719 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -99.674574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.674574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.674574 (E_RNA) where: Base-Base interactions energy: -48.104 where: short stacking energy: -31.036 Base-Backbone interact. energy: -0.122 local terms energy: -51.448350 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -10.053 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -70.186017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.186017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.186017 (E_RNA) where: Base-Base interactions energy: -20.216 where: short stacking energy: -19.150 Base-Backbone interact. energy: -0.434 local terms energy: -49.535770 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -10.414 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: 0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -249.919009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.919009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.919009 (E_RNA) where: Base-Base interactions energy: -166.535 where: short stacking energy: -70.732 Base-Backbone interact. energy: -0.060 local terms energy: -83.324567 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -239.410173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.410173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.410173 (E_RNA) where: Base-Base interactions energy: -149.587 where: short stacking energy: -74.427 Base-Backbone interact. energy: -0.003 local terms energy: -89.820748 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -206.584105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.584105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.584105 (E_RNA) where: Base-Base interactions energy: -134.177 where: short stacking energy: -67.369 Base-Backbone interact. energy: -0.146 local terms energy: -72.261084 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -14.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -205.176131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.176131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.176131 (E_RNA) where: Base-Base interactions energy: -131.689 where: short stacking energy: -60.877 Base-Backbone interact. energy: -0.283 local terms energy: -73.203382 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -17.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -165.216467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.216467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.216467 (E_RNA) where: Base-Base interactions energy: -98.489 where: short stacking energy: -55.818 Base-Backbone interact. energy: -0.701 local terms energy: -66.026411 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -110.320409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.320409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.320409 (E_RNA) where: Base-Base interactions energy: -50.485 where: short stacking energy: -31.872 Base-Backbone interact. energy: -0.602 local terms energy: -59.232822 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -9.752 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: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -165.391821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.391821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.391821 (E_RNA) where: Base-Base interactions energy: -104.493 where: short stacking energy: -53.442 Base-Backbone interact. energy: -0.007 local terms energy: -60.891631 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -9.933 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -106.209262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.209262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.209262 (E_RNA) where: Base-Base interactions energy: -48.149 where: short stacking energy: -31.773 Base-Backbone interact. energy: -1.024 local terms energy: -57.036566 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -8.463 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: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -97.140244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.140244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.140244 (E_RNA) where: Base-Base interactions energy: -49.025 where: short stacking energy: -23.580 Base-Backbone interact. energy: 4.005 local terms energy: -52.120796 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -2.112 tors. eta vs tors. theta energy: 0.563 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: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -82.503770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.503770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.503770 (E_RNA) where: Base-Base interactions energy: -37.740 where: short stacking energy: -27.244 Base-Backbone interact. energy: 2.069 local terms energy: -46.832771 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: 4.414 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: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -239.592011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.592011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.592011 (E_RNA) where: Base-Base interactions energy: -155.718 where: short stacking energy: -75.763 Base-Backbone interact. energy: -0.004 local terms energy: -83.870104 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -23.716 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -232.549370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.549370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.549370 (E_RNA) where: Base-Base interactions energy: -150.583 where: short stacking energy: -73.049 Base-Backbone interact. energy: -0.023 local terms energy: -81.943878 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -203.324562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.324562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.324562 (E_RNA) where: Base-Base interactions energy: -122.498 where: short stacking energy: -62.190 Base-Backbone interact. energy: -0.051 local terms energy: -80.775882 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -198.739886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.739886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.739886 (E_RNA) where: Base-Base interactions energy: -131.992 where: short stacking energy: -69.410 Base-Backbone interact. energy: -0.027 local terms energy: -66.720694 where: bonds (distance) C4'-P energy: -9.461 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -179.603132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.603132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.603132 (E_RNA) where: Base-Base interactions energy: -106.181 where: short stacking energy: -55.352 Base-Backbone interact. energy: -0.117 local terms energy: -73.305189 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -14.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -95.523882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.523882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.523882 (E_RNA) where: Base-Base interactions energy: -42.329 where: short stacking energy: -31.195 Base-Backbone interact. energy: 0.911 local terms energy: -54.105894 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -9.546 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -163.315625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.315625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.315625 (E_RNA) where: Base-Base interactions energy: -95.164 where: short stacking energy: -39.336 Base-Backbone interact. energy: -0.298 local terms energy: -67.853091 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -9.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -89.818845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.818845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.818845 (E_RNA) where: Base-Base interactions energy: -36.651 where: short stacking energy: -36.751 Base-Backbone interact. energy: -0.233 local terms energy: -52.934986 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -0.468 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -90.313720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.313720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.313720 (E_RNA) where: Base-Base interactions energy: -33.021 where: short stacking energy: -32.494 Base-Backbone interact. energy: -0.116 local terms energy: -57.177048 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -10.495 flat angles P-C4'-P energy: -2.781 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -77.525805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.525805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.525805 (E_RNA) where: Base-Base interactions energy: -31.257 where: short stacking energy: -27.757 Base-Backbone interact. energy: -0.788 local terms energy: -45.480210 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -9.545 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -6.449 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: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -224.723013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.723013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.723013 (E_RNA) where: Base-Base interactions energy: -152.871 where: short stacking energy: -74.144 Base-Backbone interact. energy: -0.063 local terms energy: -71.789545 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -228.796309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.796309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.796309 (E_RNA) where: Base-Base interactions energy: -149.294 where: short stacking energy: -67.221 Base-Backbone interact. energy: -0.001 local terms energy: -79.501501 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -198.998871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.998871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.998871 (E_RNA) where: Base-Base interactions energy: -128.442 where: short stacking energy: -65.310 Base-Backbone interact. energy: -0.022 local terms energy: -70.535598 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -202.542523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.542523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.542523 (E_RNA) where: Base-Base interactions energy: -125.135 where: short stacking energy: -63.198 Base-Backbone interact. energy: -0.084 local terms energy: -77.323653 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -187.286283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.286283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.286283 (E_RNA) where: Base-Base interactions energy: -114.150 where: short stacking energy: -62.921 Base-Backbone interact. energy: -0.068 local terms energy: -73.067901 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -12.654 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: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -164.939703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.939703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.939703 (E_RNA) where: Base-Base interactions energy: -95.578 where: short stacking energy: -51.286 Base-Backbone interact. energy: 0.319 local terms energy: -69.680548 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -11.558 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: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -113.259187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.259187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.259187 (E_RNA) where: Base-Base interactions energy: -56.053 where: short stacking energy: -32.679 Base-Backbone interact. energy: -1.041 local terms energy: -56.165350 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -5.177 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: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -98.948484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.948484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.948484 (E_RNA) where: Base-Base interactions energy: -44.317 where: short stacking energy: -34.614 Base-Backbone interact. energy: -0.513 local terms energy: -54.118918 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -9.050 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: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -82.280533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.280533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.280533 (E_RNA) where: Base-Base interactions energy: -25.698 where: short stacking energy: -25.698 Base-Backbone interact. energy: -0.008 local terms energy: -56.574778 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -1.880 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: 39 Temperature: 1.350000 Total energy: -84.725197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.725197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.725197 (E_RNA) where: Base-Base interactions energy: -28.633 where: short stacking energy: -26.679 Base-Backbone interact. energy: -0.083 local terms energy: -56.009540 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -229.588208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.588208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.588208 (E_RNA) where: Base-Base interactions energy: -147.486 where: short stacking energy: -68.418 Base-Backbone interact. energy: -0.200 local terms energy: -81.901633 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -229.897705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.897705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.897705 (E_RNA) where: Base-Base interactions energy: -153.582 where: short stacking energy: -78.414 Base-Backbone interact. energy: -0.216 local terms energy: -76.099988 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -209.369839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.369839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.369839 (E_RNA) where: Base-Base interactions energy: -129.168 where: short stacking energy: -66.265 Base-Backbone interact. energy: -0.006 local terms energy: -80.195062 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -207.812677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.812677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.812677 (E_RNA) where: Base-Base interactions energy: -125.580 where: short stacking energy: -64.658 Base-Backbone interact. energy: -0.099 local terms energy: -82.133837 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -199.457348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.457348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.457348 (E_RNA) where: Base-Base interactions energy: -128.880 where: short stacking energy: -47.082 Base-Backbone interact. energy: -0.099 local terms energy: -70.478894 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -166.358097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.358097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.358097 (E_RNA) where: Base-Base interactions energy: -101.663 where: short stacking energy: -49.428 Base-Backbone interact. energy: -0.199 local terms energy: -64.496195 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -89.512423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.512423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.512423 (E_RNA) where: Base-Base interactions energy: -37.041 where: short stacking energy: -28.317 Base-Backbone interact. energy: -0.126 local terms energy: -52.346056 where: bonds (distance) C4'-P energy: -7.368 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -84.953482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.953482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.953482 (E_RNA) where: Base-Base interactions energy: -35.380 where: short stacking energy: -30.454 Base-Backbone interact. energy: -0.186 local terms energy: -49.387582 where: bonds (distance) C4'-P energy: -9.579 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -6.972 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -97.666240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.666240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.666240 (E_RNA) where: Base-Base interactions energy: -28.643 where: short stacking energy: -19.548 Base-Backbone interact. energy: -0.288 local terms energy: -68.735032 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -84.285230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.285230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.285230 (E_RNA) where: Base-Base interactions energy: -34.588 where: short stacking energy: -22.330 Base-Backbone interact. energy: -0.413 local terms energy: -49.284224 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -3.660 tors. eta vs tors. theta energy: 2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -227.690908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.690908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.690908 (E_RNA) where: Base-Base interactions energy: -144.112 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.020 local terms energy: -83.558713 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -228.687268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.687268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.687268 (E_RNA) where: Base-Base interactions energy: -153.084 where: short stacking energy: -62.122 Base-Backbone interact. energy: -0.077 local terms energy: -75.526158 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -204.700412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.700412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.700412 (E_RNA) where: Base-Base interactions energy: -128.939 where: short stacking energy: -54.112 Base-Backbone interact. energy: -0.395 local terms energy: -75.366414 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -9.803 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: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -205.495133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.495133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.495133 (E_RNA) where: Base-Base interactions energy: -135.894 where: short stacking energy: -63.711 Base-Backbone interact. energy: -0.200 local terms energy: -69.401049 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -215.042525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.042525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.042525 (E_RNA) where: Base-Base interactions energy: -142.422 where: short stacking energy: -68.576 Base-Backbone interact. energy: -0.046 local terms energy: -72.573860 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -18.401 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: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -153.414625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.414625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.414625 (E_RNA) where: Base-Base interactions energy: -89.859 where: short stacking energy: -43.092 Base-Backbone interact. energy: -0.184 local terms energy: -63.371376 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -93.720470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.720470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.720470 (E_RNA) where: Base-Base interactions energy: -35.710 where: short stacking energy: -35.503 Base-Backbone interact. energy: -0.273 local terms energy: -57.736555 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -3.867 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: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -94.465851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.465851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.465851 (E_RNA) where: Base-Base interactions energy: -34.507 where: short stacking energy: -21.942 Base-Backbone interact. energy: -0.127 local terms energy: -59.832243 where: bonds (distance) C4'-P energy: -8.436 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -83.127761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.127761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.127761 (E_RNA) where: Base-Base interactions energy: -33.733 where: short stacking energy: -23.368 Base-Backbone interact. energy: -0.173 local terms energy: -49.222410 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: 2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -76.796857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.796857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.796857 (E_RNA) where: Base-Base interactions energy: -23.484 where: short stacking energy: -23.484 Base-Backbone interact. energy: 1.347 local terms energy: -54.659796 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -236.782838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.782838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.782838 (E_RNA) where: Base-Base interactions energy: -153.957 where: short stacking energy: -72.860 Base-Backbone interact. energy: -0.010 local terms energy: -82.815569 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -228.814813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.814813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.814813 (E_RNA) where: Base-Base interactions energy: -150.013 where: short stacking energy: -68.973 Base-Backbone interact. energy: -0.016 local terms energy: -78.785932 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -206.029774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.029774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.029774 (E_RNA) where: Base-Base interactions energy: -128.006 where: short stacking energy: -55.503 Base-Backbone interact. energy: -0.009 local terms energy: -78.014829 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -194.405647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.405647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.405647 (E_RNA) where: Base-Base interactions energy: -124.026 where: short stacking energy: -57.084 Base-Backbone interact. energy: -0.134 local terms energy: -70.245410 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -202.516523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.516523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.516523 (E_RNA) where: Base-Base interactions energy: -127.273 where: short stacking energy: -59.490 Base-Backbone interact. energy: 1.336 local terms energy: -76.579327 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -17.229 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: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -148.796772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.796772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.796772 (E_RNA) where: Base-Base interactions energy: -90.420 where: short stacking energy: -33.086 Base-Backbone interact. energy: -0.096 local terms energy: -58.281388 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -92.791226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.791226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.791226 (E_RNA) where: Base-Base interactions energy: -37.054 where: short stacking energy: -27.007 Base-Backbone interact. energy: -0.745 local terms energy: -54.992116 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -8.948 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: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -83.475839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.475839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.475839 (E_RNA) where: Base-Base interactions energy: -38.705 where: short stacking energy: -27.132 Base-Backbone interact. energy: -0.511 local terms energy: -44.259493 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -10.751 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -5.497 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: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -78.634152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.634152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.634152 (E_RNA) where: Base-Base interactions energy: -22.662 where: short stacking energy: -11.243 Base-Backbone interact. energy: -0.030 local terms energy: -55.942450 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: 1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -82.986282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.986282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.986282 (E_RNA) where: Base-Base interactions energy: -38.944 where: short stacking energy: -20.385 Base-Backbone interact. energy: -0.167 local terms energy: -43.875158 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -1.006 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: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -235.953818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.953818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.953818 (E_RNA) where: Base-Base interactions energy: -149.951 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.029 local terms energy: -85.974076 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -235.757038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.757038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.757038 (E_RNA) where: Base-Base interactions energy: -152.673 where: short stacking energy: -74.122 Base-Backbone interact. energy: -0.017 local terms energy: -83.067197 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -202.170859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.170859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.170859 (E_RNA) where: Base-Base interactions energy: -123.435 where: short stacking energy: -53.056 Base-Backbone interact. energy: -0.172 local terms energy: -78.563376 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -12.575 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: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -185.119567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.119567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.119567 (E_RNA) where: Base-Base interactions energy: -122.614 where: short stacking energy: -48.764 Base-Backbone interact. energy: -0.199 local terms energy: -62.307045 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -193.713405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.713405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.713405 (E_RNA) where: Base-Base interactions energy: -123.372 where: short stacking energy: -59.813 Base-Backbone interact. energy: -0.149 local terms energy: -70.192057 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -13.658 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: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -178.325420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.325420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.325420 (E_RNA) where: Base-Base interactions energy: -119.802 where: short stacking energy: -50.201 Base-Backbone interact. energy: -0.036 local terms energy: -58.487155 where: bonds (distance) C4'-P energy: -9.902 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -12.615 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: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -93.007072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.007072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.007072 (E_RNA) where: Base-Base interactions energy: -34.979 where: short stacking energy: -28.782 Base-Backbone interact. energy: -0.053 local terms energy: -57.974789 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: 0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -94.209106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.209106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.209106 (E_RNA) where: Base-Base interactions energy: -34.437 where: short stacking energy: -33.431 Base-Backbone interact. energy: 0.529 local terms energy: -60.301044 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -6.749 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: 43 Temperature: 1.300000 Total energy: -78.401386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.401386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.401386 (E_RNA) where: Base-Base interactions energy: -30.179 where: short stacking energy: -28.619 Base-Backbone interact. energy: -0.249 local terms energy: -47.973303 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -83.451633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.451633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.451633 (E_RNA) where: Base-Base interactions energy: -40.557 where: short stacking energy: -24.132 Base-Backbone interact. energy: -1.115 local terms energy: -41.779024 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: 0.203 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: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -237.990492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.990492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.990492 (E_RNA) where: Base-Base interactions energy: -150.978 where: short stacking energy: -73.793 Base-Backbone interact. energy: -0.105 local terms energy: -86.907505 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -237.333029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.333029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.333029 (E_RNA) where: Base-Base interactions energy: -163.573 where: short stacking energy: -57.218 Base-Backbone interact. energy: 0.064 local terms energy: -73.824797 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -6.829 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: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -202.643307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.643307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.643307 (E_RNA) where: Base-Base interactions energy: -125.799 where: short stacking energy: -64.016 Base-Backbone interact. energy: 1.690 local terms energy: -78.534395 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -194.419384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.419384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.419384 (E_RNA) where: Base-Base interactions energy: -123.504 where: short stacking energy: -52.750 Base-Backbone interact. energy: -0.157 local terms energy: -70.758487 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -181.499736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.499736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.499736 (E_RNA) where: Base-Base interactions energy: -112.194 where: short stacking energy: -55.553 Base-Backbone interact. energy: -0.036 local terms energy: -69.269742 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -13.977 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: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -166.906055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.906055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.906055 (E_RNA) where: Base-Base interactions energy: -102.162 where: short stacking energy: -58.414 Base-Backbone interact. energy: -0.197 local terms energy: -64.547429 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -94.563412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.563412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.563412 (E_RNA) where: Base-Base interactions energy: -32.795 where: short stacking energy: -30.727 Base-Backbone interact. energy: -0.198 local terms energy: -61.570794 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -9.890 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: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -86.379612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.379612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.379612 (E_RNA) where: Base-Base interactions energy: -32.869 where: short stacking energy: -32.869 Base-Backbone interact. energy: -0.113 local terms energy: -53.396826 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -6.732 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: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -84.857663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.857663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.857663 (E_RNA) where: Base-Base interactions energy: -36.035 where: short stacking energy: -25.374 Base-Backbone interact. energy: -0.369 local terms energy: -48.452935 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -86.594890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.594890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.594890 (E_RNA) where: Base-Base interactions energy: -31.617 where: short stacking energy: -21.086 Base-Backbone interact. energy: -0.098 local terms energy: -54.879714 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -241.999904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.999904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.999904 (E_RNA) where: Base-Base interactions energy: -151.957 where: short stacking energy: -70.018 Base-Backbone interact. energy: -0.025 local terms energy: -90.018231 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -23.336 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: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -204.996107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.996107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.996107 (E_RNA) where: Base-Base interactions energy: -126.854 where: short stacking energy: -69.258 Base-Backbone interact. energy: 0.435 local terms energy: -78.576867 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -19.909 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: 45 Temperature: 1.000000 Total energy: -228.339746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.339746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.339746 (E_RNA) where: Base-Base interactions energy: -148.474 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.004 local terms energy: -79.861637 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -197.342401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.342401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.342401 (E_RNA) where: Base-Base interactions energy: -130.347 where: short stacking energy: -61.511 Base-Backbone interact. energy: 1.031 local terms energy: -68.026559 where: bonds (distance) C4'-P energy: -7.665 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -176.180033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.180033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.180033 (E_RNA) where: Base-Base interactions energy: -105.432 where: short stacking energy: -48.969 Base-Backbone interact. energy: -0.001 local terms energy: -70.746699 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -157.935995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.935995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.935995 (E_RNA) where: Base-Base interactions energy: -98.918 where: short stacking energy: -52.936 Base-Backbone interact. energy: -0.056 local terms energy: -58.962290 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -92.393920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.393920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.393920 (E_RNA) where: Base-Base interactions energy: -36.845 where: short stacking energy: -34.945 Base-Backbone interact. energy: -0.151 local terms energy: -55.398012 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -5.207 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: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -86.868835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.868835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.868835 (E_RNA) where: Base-Base interactions energy: -33.194 where: short stacking energy: -33.194 Base-Backbone interact. energy: -0.086 local terms energy: -53.589168 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -92.026230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.026230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.026230 (E_RNA) where: Base-Base interactions energy: -41.412 where: short stacking energy: -31.913 Base-Backbone interact. energy: 1.475 local terms energy: -52.089393 where: bonds (distance) C4'-P energy: -7.736 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -9.445 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: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -83.512968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.512968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.512968 (E_RNA) where: Base-Base interactions energy: -30.856 where: short stacking energy: -27.371 Base-Backbone interact. energy: -0.053 local terms energy: -52.604282 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -229.367875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.367875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.367875 (E_RNA) where: Base-Base interactions energy: -141.067 where: short stacking energy: -67.872 Base-Backbone interact. energy: -0.040 local terms energy: -88.261547 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -203.220496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.220496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.220496 (E_RNA) where: Base-Base interactions energy: -124.613 where: short stacking energy: -62.585 Base-Backbone interact. energy: -0.440 local terms energy: -78.168250 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -218.718831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.718831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.718831 (E_RNA) where: Base-Base interactions energy: -136.171 where: short stacking energy: -67.252 Base-Backbone interact. energy: -0.376 local terms energy: -82.171783 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -192.492600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.492600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.492600 (E_RNA) where: Base-Base interactions energy: -117.865 where: short stacking energy: -51.959 Base-Backbone interact. energy: -0.800 local terms energy: -73.827732 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -13.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -185.257418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.257418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.257418 (E_RNA) where: Base-Base interactions energy: -111.656 where: short stacking energy: -60.843 Base-Backbone interact. energy: -0.023 local terms energy: -73.578965 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -160.585831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.585831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.585831 (E_RNA) where: Base-Base interactions energy: -94.860 where: short stacking energy: -50.244 Base-Backbone interact. energy: -0.032 local terms energy: -65.694254 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -10.690 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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -91.865721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.865721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.865721 (E_RNA) where: Base-Base interactions energy: -38.253 where: short stacking energy: -30.882 Base-Backbone interact. energy: -0.071 local terms energy: -53.542170 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -91.778013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.778013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.778013 (E_RNA) where: Base-Base interactions energy: -38.541 where: short stacking energy: -32.060 Base-Backbone interact. energy: 0.151 local terms energy: -53.387580 where: bonds (distance) C4'-P energy: -12.615 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -0.905 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: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -98.091441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.091441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.091441 (E_RNA) where: Base-Base interactions energy: -51.714 where: short stacking energy: -32.622 Base-Backbone interact. energy: -0.282 local terms energy: -46.095607 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -9.926 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: 0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -85.878538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.878538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.878538 (E_RNA) where: Base-Base interactions energy: -38.837 where: short stacking energy: -24.182 Base-Backbone interact. energy: -0.136 local terms energy: -46.905599 where: bonds (distance) C4'-P energy: -11.041 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: 1.319 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: 47 Temperature: 0.900000 Total energy: -233.101068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.101068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.101068 (E_RNA) where: Base-Base interactions energy: -151.111 where: short stacking energy: -66.637 Base-Backbone interact. energy: -0.317 local terms energy: -81.673800 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -221.092461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.092461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.092461 (E_RNA) where: Base-Base interactions energy: -139.741 where: short stacking energy: -79.381 Base-Backbone interact. energy: -0.002 local terms energy: -81.349842 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -189.923703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.923703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.923703 (E_RNA) where: Base-Base interactions energy: -120.290 where: short stacking energy: -50.999 Base-Backbone interact. energy: -0.030 local terms energy: -69.603892 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -189.193974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.193974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.193974 (E_RNA) where: Base-Base interactions energy: -121.616 where: short stacking energy: -58.186 Base-Backbone interact. energy: 0.054 local terms energy: -67.631167 where: bonds (distance) C4'-P energy: -9.012 bonds (distance) P-C4' energy: -10.369 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -173.924903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.924903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.924903 (E_RNA) where: Base-Base interactions energy: -99.562 where: short stacking energy: -51.565 Base-Backbone interact. energy: -0.582 local terms energy: -73.780774 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -10.153 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: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -155.033538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.033538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.033538 (E_RNA) where: Base-Base interactions energy: -93.724 where: short stacking energy: -49.708 Base-Backbone interact. energy: -0.821 local terms energy: -60.488171 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -11.662 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -2.796 tors. eta vs tors. theta energy: -15.375 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: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -102.002934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.002934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.002934 (E_RNA) where: Base-Base interactions energy: -37.303 where: short stacking energy: -32.970 Base-Backbone interact. energy: -0.043 local terms energy: -64.656376 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -10.342 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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -86.143928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.143928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.143928 (E_RNA) where: Base-Base interactions energy: -35.184 where: short stacking energy: -24.721 Base-Backbone interact. energy: -0.305 local terms energy: -50.654813 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -8.562 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: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -87.749781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.749781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.749781 (E_RNA) where: Base-Base interactions energy: -28.261 where: short stacking energy: -28.261 Base-Backbone interact. energy: 1.761 local terms energy: -61.249525 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -74.928848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.928848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.928848 (E_RNA) where: Base-Base interactions energy: -22.734 where: short stacking energy: -13.378 Base-Backbone interact. energy: -0.722 local terms energy: -51.473520 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: 3.572 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: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -241.825740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.825740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.825740 (E_RNA) where: Base-Base interactions energy: -157.665 where: short stacking energy: -75.449 Base-Backbone interact. energy: -0.003 local terms energy: -84.157209 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -225.675424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.675424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.675424 (E_RNA) where: Base-Base interactions energy: -147.291 where: short stacking energy: -72.839 Base-Backbone interact. energy: -0.015 local terms energy: -78.369174 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -21.666 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -194.495581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.495581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.495581 (E_RNA) where: Base-Base interactions energy: -129.995 where: short stacking energy: -60.828 Base-Backbone interact. energy: -0.386 local terms energy: -64.114270 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -9.533 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -191.637665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.637665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.637665 (E_RNA) where: Base-Base interactions energy: -116.870 where: short stacking energy: -58.443 Base-Backbone interact. energy: -0.020 local terms energy: -74.746842 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -160.317775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.317775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.317775 (E_RNA) where: Base-Base interactions energy: -88.103 where: short stacking energy: -46.363 Base-Backbone interact. energy: -0.067 local terms energy: -72.147583 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -10.462 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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -155.910399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.910399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.910399 (E_RNA) where: Base-Base interactions energy: -88.972 where: short stacking energy: -40.347 Base-Backbone interact. energy: -0.221 local terms energy: -66.716883 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -98.271236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.271236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.271236 (E_RNA) where: Base-Base interactions energy: -40.894 where: short stacking energy: -38.400 Base-Backbone interact. energy: -0.581 local terms energy: -56.796576 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -96.462443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.462443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.462443 (E_RNA) where: Base-Base interactions energy: -37.579 where: short stacking energy: -37.579 Base-Backbone interact. energy: -0.130 local terms energy: -58.753599 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -11.106 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: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -82.999439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.999439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.999439 (E_RNA) where: Base-Base interactions energy: -33.705 where: short stacking energy: -15.541 Base-Backbone interact. energy: -1.929 local terms energy: -47.365786 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: 4.919 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: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -75.292507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.292507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.292507 (E_RNA) where: Base-Base interactions energy: -36.317 where: short stacking energy: -27.565 Base-Backbone interact. energy: -0.150 local terms energy: -38.825472 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: 2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -234.460261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.460261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.460261 (E_RNA) where: Base-Base interactions energy: -155.105 where: short stacking energy: -78.349 Base-Backbone interact. energy: -0.001 local terms energy: -79.353885 where: bonds (distance) C4'-P energy: -9.981 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -24.745 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: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -225.144202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.144202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.144202 (E_RNA) where: Base-Base interactions energy: -142.912 where: short stacking energy: -69.442 Base-Backbone interact. energy: -0.604 local terms energy: -81.628282 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -198.476819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.476819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.476819 (E_RNA) where: Base-Base interactions energy: -126.403 where: short stacking energy: -54.361 Base-Backbone interact. energy: -0.248 local terms energy: -71.825912 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -15.908 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: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -195.337148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.337148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.337148 (E_RNA) where: Base-Base interactions energy: -122.828 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.153 local terms energy: -72.356874 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -152.435448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.435448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.435448 (E_RNA) where: Base-Base interactions energy: -92.914 where: short stacking energy: -41.996 Base-Backbone interact. energy: -0.058 local terms energy: -59.463484 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -10.375 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -7.594 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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -162.791444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.791444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.791444 (E_RNA) where: Base-Base interactions energy: -103.167 where: short stacking energy: -44.749 Base-Backbone interact. energy: -0.173 local terms energy: -59.451429 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -7.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -131.058126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.058126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.058126 (E_RNA) where: Base-Base interactions energy: -77.995 where: short stacking energy: -33.032 Base-Backbone interact. energy: 0.276 local terms energy: -53.339761 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -11.738 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -111.822101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.822101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.822101 (E_RNA) where: Base-Base interactions energy: -62.249 where: short stacking energy: -28.851 Base-Backbone interact. energy: -0.233 local terms energy: -49.339129 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -10.159 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -0.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -81.414802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.414802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.414802 (E_RNA) where: Base-Base interactions energy: -27.210 where: short stacking energy: -19.395 Base-Backbone interact. energy: -0.329 local terms energy: -53.875554 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: 0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -86.934172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.934172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.934172 (E_RNA) where: Base-Base interactions energy: -35.718 where: short stacking energy: -29.639 Base-Backbone interact. energy: -0.351 local terms energy: -50.865563 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -230.268543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.268543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.268543 (E_RNA) where: Base-Base interactions energy: -141.406 where: short stacking energy: -66.484 Base-Backbone interact. energy: -0.001 local terms energy: -88.861140 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -19.091 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -216.641910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.641910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.641910 (E_RNA) where: Base-Base interactions energy: -137.646 where: short stacking energy: -69.323 Base-Backbone interact. energy: -0.120 local terms energy: -78.875761 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -191.373614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.373614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.373614 (E_RNA) where: Base-Base interactions energy: -117.720 where: short stacking energy: -57.527 Base-Backbone interact. energy: -0.162 local terms energy: -73.491479 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -179.180801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.180801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.180801 (E_RNA) where: Base-Base interactions energy: -114.668 where: short stacking energy: -53.206 Base-Backbone interact. energy: -0.940 local terms energy: -63.572182 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -173.259606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.259606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.259606 (E_RNA) where: Base-Base interactions energy: -108.886 where: short stacking energy: -53.224 Base-Backbone interact. energy: -0.122 local terms energy: -64.252196 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -12.784 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -170.950448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.950448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.950448 (E_RNA) where: Base-Base interactions energy: -105.464 where: short stacking energy: -36.698 Base-Backbone interact. energy: -0.162 local terms energy: -65.324092 where: bonds (distance) C4'-P energy: -8.710 bonds (distance) P-C4' energy: -11.720 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -170.475718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.475718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.475718 (E_RNA) where: Base-Base interactions energy: -111.035 where: short stacking energy: -47.308 Base-Backbone interact. energy: -0.111 local terms energy: -59.329023 where: bonds (distance) C4'-P energy: -10.370 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -7.575 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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -98.416310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.416310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.416310 (E_RNA) where: Base-Base interactions energy: -38.163 where: short stacking energy: -34.549 Base-Backbone interact. energy: -0.352 local terms energy: -59.900806 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -5.591 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: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -84.992450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.992450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.992450 (E_RNA) where: Base-Base interactions energy: -32.856 where: short stacking energy: -13.890 Base-Backbone interact. energy: -0.518 local terms energy: -51.618030 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -9.878 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: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -82.069088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.069088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.069088 (E_RNA) where: Base-Base interactions energy: -29.475 where: short stacking energy: -24.068 Base-Backbone interact. energy: -0.213 local terms energy: -52.381122 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -10.511 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -218.040511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.040511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.040511 (E_RNA) where: Base-Base interactions energy: -141.485 where: short stacking energy: -68.508 Base-Backbone interact. energy: 0.497 local terms energy: -77.053038 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -14.692 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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -206.495882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.495882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.495882 (E_RNA) where: Base-Base interactions energy: -132.458 where: short stacking energy: -56.616 Base-Backbone interact. energy: -0.391 local terms energy: -73.647330 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -220.998959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.998959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.998959 (E_RNA) where: Base-Base interactions energy: -139.790 where: short stacking energy: -63.094 Base-Backbone interact. energy: -0.035 local terms energy: -81.173838 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -202.460192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.460192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.460192 (E_RNA) where: Base-Base interactions energy: -131.221 where: short stacking energy: -66.426 Base-Backbone interact. energy: 0.404 local terms energy: -71.642578 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -192.273733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.273733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.273733 (E_RNA) where: Base-Base interactions energy: -126.042 where: short stacking energy: -63.344 Base-Backbone interact. energy: -0.053 local terms energy: -66.178931 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -199.413715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.413715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.413715 (E_RNA) where: Base-Base interactions energy: -133.024 where: short stacking energy: -48.928 Base-Backbone interact. energy: -0.115 local terms energy: -66.274943 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -172.005025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.005025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.005025 (E_RNA) where: Base-Base interactions energy: -111.450 where: short stacking energy: -50.229 Base-Backbone interact. energy: -0.765 local terms energy: -59.789932 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -4.991 tors. eta vs tors. theta energy: -7.843 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: 51 Temperature: 1.250000 Total energy: -88.385547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.385547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.385547 (E_RNA) where: Base-Base interactions energy: -27.928 where: short stacking energy: -22.651 Base-Backbone interact. energy: -0.134 local terms energy: -60.323729 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -88.034646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.034646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.034646 (E_RNA) where: Base-Base interactions energy: -28.822 where: short stacking energy: -20.397 Base-Backbone interact. energy: -0.213 local terms energy: -58.999750 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -11.186 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -93.746294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.746294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.746294 (E_RNA) where: Base-Base interactions energy: -40.999 where: short stacking energy: -29.771 Base-Backbone interact. energy: -0.321 local terms energy: -52.426196 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -217.141608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.141608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.141608 (E_RNA) where: Base-Base interactions energy: -135.214 where: short stacking energy: -67.199 Base-Backbone interact. energy: -0.056 local terms energy: -81.872023 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -202.599282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.599282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.599282 (E_RNA) where: Base-Base interactions energy: -132.420 where: short stacking energy: -55.848 Base-Backbone interact. energy: -0.182 local terms energy: -69.997247 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -11.051 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -16.399 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: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -224.556847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.556847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.556847 (E_RNA) where: Base-Base interactions energy: -139.713 where: short stacking energy: -65.681 Base-Backbone interact. energy: -0.027 local terms energy: -84.817145 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -190.509386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.509386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.509386 (E_RNA) where: Base-Base interactions energy: -110.074 where: short stacking energy: -60.318 Base-Backbone interact. energy: -0.004 local terms energy: -80.431096 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -182.855557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.855557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.855557 (E_RNA) where: Base-Base interactions energy: -117.329 where: short stacking energy: -64.084 Base-Backbone interact. energy: 0.604 local terms energy: -66.130284 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -189.707507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.707507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.707507 (E_RNA) where: Base-Base interactions energy: -121.092 where: short stacking energy: -54.894 Base-Backbone interact. energy: -0.073 local terms energy: -68.542458 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -15.050 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -162.415671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.415671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.415671 (E_RNA) where: Base-Base interactions energy: -99.685 where: short stacking energy: -46.991 Base-Backbone interact. energy: 0.398 local terms energy: -63.128745 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -11.323 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: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -127.003884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.003884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.003884 (E_RNA) where: Base-Base interactions energy: -68.402 where: short stacking energy: -35.172 Base-Backbone interact. energy: -0.130 local terms energy: -58.472147 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -9.594 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -100.889263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.889263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.889263 (E_RNA) where: Base-Base interactions energy: -44.328 where: short stacking energy: -28.792 Base-Backbone interact. energy: -0.324 local terms energy: -56.237138 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: 1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -79.404464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.404464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.404464 (E_RNA) where: Base-Base interactions energy: -27.681 where: short stacking energy: -20.342 Base-Backbone interact. energy: -0.167 local terms energy: -51.556619 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -10.130 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: 1.499 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: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -222.768979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.768979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.768979 (E_RNA) where: Base-Base interactions energy: -143.929 where: short stacking energy: -63.642 Base-Backbone interact. energy: -0.109 local terms energy: -78.731046 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -15.902 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: 53 Temperature: 0.950000 Total energy: -224.529757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.529757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.529757 (E_RNA) where: Base-Base interactions energy: -143.326 where: short stacking energy: -69.649 Base-Backbone interact. energy: -0.002 local terms energy: -81.201865 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -20.578 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -200.251250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.251250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.251250 (E_RNA) where: Base-Base interactions energy: -126.606 where: short stacking energy: -66.934 Base-Backbone interact. energy: -0.125 local terms energy: -73.520332 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -204.678009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.678009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.678009 (E_RNA) where: Base-Base interactions energy: -144.020 where: short stacking energy: -63.510 Base-Backbone interact. energy: -0.097 local terms energy: -60.561145 where: bonds (distance) C4'-P energy: -9.368 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -159.541879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.541879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.541879 (E_RNA) where: Base-Base interactions energy: -94.100 where: short stacking energy: -45.264 Base-Backbone interact. energy: -0.026 local terms energy: -65.415933 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -164.700219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.700219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.700219 (E_RNA) where: Base-Base interactions energy: -96.039 where: short stacking energy: -50.247 Base-Backbone interact. energy: -0.730 local terms energy: -67.931682 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -168.299572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.299572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.299572 (E_RNA) where: Base-Base interactions energy: -112.002 where: short stacking energy: -43.030 Base-Backbone interact. energy: -0.263 local terms energy: -56.035334 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -2.104 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: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -91.258834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.258834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.258834 (E_RNA) where: Base-Base interactions energy: -46.188 where: short stacking energy: -18.475 Base-Backbone interact. energy: 0.268 local terms energy: -45.338830 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -9.415 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: 1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -162.824757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.824757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.824757 (E_RNA) where: Base-Base interactions energy: -94.675 where: short stacking energy: -51.594 Base-Backbone interact. energy: -0.004 local terms energy: -68.145469 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -83.729354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.729354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.729354 (E_RNA) where: Base-Base interactions energy: -26.724 where: short stacking energy: -22.324 Base-Backbone interact. energy: -0.401 local terms energy: -56.603452 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -226.458167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.458167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.458167 (E_RNA) where: Base-Base interactions energy: -152.421 where: short stacking energy: -68.784 Base-Backbone interact. energy: -0.121 local terms energy: -73.916198 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -9.568 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: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -214.519861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.519861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.519861 (E_RNA) where: Base-Base interactions energy: -135.875 where: short stacking energy: -65.123 Base-Backbone interact. energy: -0.002 local terms energy: -78.642963 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -190.497459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.497459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.497459 (E_RNA) where: Base-Base interactions energy: -124.039 where: short stacking energy: -58.569 Base-Backbone interact. energy: 1.390 local terms energy: -67.848771 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -3.365 tors. eta vs tors. theta energy: -14.975 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: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -191.044503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.044503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.044503 (E_RNA) where: Base-Base interactions energy: -118.630 where: short stacking energy: -60.607 Base-Backbone interact. energy: -0.108 local terms energy: -72.306231 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -12.293 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: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -162.881602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.881602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.881602 (E_RNA) where: Base-Base interactions energy: -94.943 where: short stacking energy: -52.986 Base-Backbone interact. energy: -0.343 local terms energy: -67.595842 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -10.088 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: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -158.515498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.515498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.515498 (E_RNA) where: Base-Base interactions energy: -104.749 where: short stacking energy: -46.366 Base-Backbone interact. energy: 0.052 local terms energy: -53.819186 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -5.916 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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -181.131925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.131925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.131925 (E_RNA) where: Base-Base interactions energy: -112.614 where: short stacking energy: -53.341 Base-Backbone interact. energy: -0.028 local terms energy: -68.489497 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -11.538 flat angles P-C4'-P energy: -10.250 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: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -100.366896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.366896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.366896 (E_RNA) where: Base-Base interactions energy: -42.139 where: short stacking energy: -35.538 Base-Backbone interact. energy: -0.114 local terms energy: -58.114240 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -159.738231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.738231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.738231 (E_RNA) where: Base-Base interactions energy: -95.519 where: short stacking energy: -45.756 Base-Backbone interact. energy: -0.094 local terms energy: -64.124765 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -10.147 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: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -88.697360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.697360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.697360 (E_RNA) where: Base-Base interactions energy: -40.154 where: short stacking energy: -23.115 Base-Backbone interact. energy: -0.333 local terms energy: -48.210353 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -2.193 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: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -235.652967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.652967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.652967 (E_RNA) where: Base-Base interactions energy: -157.381 where: short stacking energy: -65.817 Base-Backbone interact. energy: -0.023 local terms energy: -78.249077 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -14.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -204.654070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.654070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.654070 (E_RNA) where: Base-Base interactions energy: -127.519 where: short stacking energy: -65.582 Base-Backbone interact. energy: -0.259 local terms energy: -76.875657 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -220.766757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.766757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.766757 (E_RNA) where: Base-Base interactions energy: -145.479 where: short stacking energy: -69.895 Base-Backbone interact. energy: -0.005 local terms energy: -75.283406 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -181.470914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.470914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.470914 (E_RNA) where: Base-Base interactions energy: -113.642 where: short stacking energy: -50.295 Base-Backbone interact. energy: 0.005 local terms energy: -67.833183 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -182.608054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.608054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.608054 (E_RNA) where: Base-Base interactions energy: -114.785 where: short stacking energy: -56.156 Base-Backbone interact. energy: -0.410 local terms energy: -67.413420 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -5.897 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -209.414361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.414361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.414361 (E_RNA) where: Base-Base interactions energy: -133.434 where: short stacking energy: -65.139 Base-Backbone interact. energy: -0.021 local terms energy: -75.958962 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -154.910177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.910177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.910177 (E_RNA) where: Base-Base interactions energy: -100.069 where: short stacking energy: -44.507 Base-Backbone interact. energy: 0.033 local terms energy: -54.874142 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -6.421 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -154.498956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.498956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.498956 (E_RNA) where: Base-Base interactions energy: -90.335 where: short stacking energy: -46.521 Base-Backbone interact. energy: -0.956 local terms energy: -63.208299 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -84.566041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.566041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.566041 (E_RNA) where: Base-Base interactions energy: -32.709 where: short stacking energy: -26.298 Base-Backbone interact. energy: -0.139 local terms energy: -51.717628 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -1.025 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: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -82.903995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.903995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.903995 (E_RNA) where: Base-Base interactions energy: -30.391 where: short stacking energy: -29.664 Base-Backbone interact. energy: -0.105 local terms energy: -52.407603 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -8.570 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: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -237.008944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.008944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.008944 (E_RNA) where: Base-Base interactions energy: -151.686 where: short stacking energy: -74.341 Base-Backbone interact. energy: -0.003 local terms energy: -85.319115 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -205.961163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.961163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.961163 (E_RNA) where: Base-Base interactions energy: -131.585 where: short stacking energy: -58.675 Base-Backbone interact. energy: -0.046 local terms energy: -74.330412 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -221.839006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.839006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.839006 (E_RNA) where: Base-Base interactions energy: -140.419 where: short stacking energy: -65.866 Base-Backbone interact. energy: -0.172 local terms energy: -81.247448 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -21.870 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -191.797709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.797709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.797709 (E_RNA) where: Base-Base interactions energy: -118.714 where: short stacking energy: -53.788 Base-Backbone interact. energy: -0.091 local terms energy: -72.992561 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -12.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -207.528276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.528276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.528276 (E_RNA) where: Base-Base interactions energy: -126.925 where: short stacking energy: -56.986 Base-Backbone interact. energy: -0.203 local terms energy: -80.399683 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -168.230460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.230460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.230460 (E_RNA) where: Base-Base interactions energy: -106.596 where: short stacking energy: -37.379 Base-Backbone interact. energy: 3.967 local terms energy: -65.600724 where: bonds (distance) C4'-P energy: -10.370 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -160.318308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.318308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.318308 (E_RNA) where: Base-Base interactions energy: -107.467 where: short stacking energy: -52.213 Base-Backbone interact. energy: -0.354 local terms energy: -52.497318 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -3.689 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -9.046 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: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -158.335908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.335908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.335908 (E_RNA) where: Base-Base interactions energy: -99.512 where: short stacking energy: -37.487 Base-Backbone interact. energy: -0.181 local terms energy: -58.642813 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -9.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -82.716815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.716815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.716815 (E_RNA) where: Base-Base interactions energy: -24.644 where: short stacking energy: -24.644 Base-Backbone interact. energy: 0.896 local terms energy: -58.968540 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -6.966 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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -89.892994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.892994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.892994 (E_RNA) where: Base-Base interactions energy: -31.192 where: short stacking energy: -31.192 Base-Backbone interact. energy: -0.038 local terms energy: -58.662830 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -237.463606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.463606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.463606 (E_RNA) where: Base-Base interactions energy: -150.196 where: short stacking energy: -73.166 Base-Backbone interact. energy: -0.023 local terms energy: -87.244917 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -222.436236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.436236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.436236 (E_RNA) where: Base-Base interactions energy: -146.460 where: short stacking energy: -60.991 Base-Backbone interact. energy: -0.102 local terms energy: -75.874527 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -210.636198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.636198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.636198 (E_RNA) where: Base-Base interactions energy: -136.030 where: short stacking energy: -60.461 Base-Backbone interact. energy: -0.801 local terms energy: -73.805013 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -193.069054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.069054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.069054 (E_RNA) where: Base-Base interactions energy: -119.258 where: short stacking energy: -60.978 Base-Backbone interact. energy: -0.167 local terms energy: -73.643767 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -13.835 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: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -211.927934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.927934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.927934 (E_RNA) where: Base-Base interactions energy: -134.802 where: short stacking energy: -50.959 Base-Backbone interact. energy: -0.367 local terms energy: -76.758516 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -13.399 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: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -183.347637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.347637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.347637 (E_RNA) where: Base-Base interactions energy: -118.858 where: short stacking energy: -56.823 Base-Backbone interact. energy: -0.038 local terms energy: -64.451166 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -167.650333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.650333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.650333 (E_RNA) where: Base-Base interactions energy: -103.048 where: short stacking energy: -46.427 Base-Backbone interact. energy: -0.062 local terms energy: -64.540354 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -11.002 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: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -174.501636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.501636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.501636 (E_RNA) where: Base-Base interactions energy: -105.487 where: short stacking energy: -44.760 Base-Backbone interact. energy: -0.578 local terms energy: -68.436627 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -10.152 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: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -101.255621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.255621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.255621 (E_RNA) where: Base-Base interactions energy: -35.309 where: short stacking energy: -33.114 Base-Backbone interact. energy: -0.203 local terms energy: -65.744072 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -75.436868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.436868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.436868 (E_RNA) where: Base-Base interactions energy: -26.592 where: short stacking energy: -17.872 Base-Backbone interact. energy: 1.948 local terms energy: -50.793102 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: 4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -230.266014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.266014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.266014 (E_RNA) where: Base-Base interactions energy: -146.498 where: short stacking energy: -70.414 Base-Backbone interact. energy: -0.019 local terms energy: -83.749224 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -222.383284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.383284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.383284 (E_RNA) where: Base-Base interactions energy: -139.362 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.107 local terms energy: -82.914458 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -20.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -201.179256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.179256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.179256 (E_RNA) where: Base-Base interactions energy: -126.976 where: short stacking energy: -66.262 Base-Backbone interact. energy: -0.059 local terms energy: -74.144381 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -13.318 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: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -196.498099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.498099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.498099 (E_RNA) where: Base-Base interactions energy: -124.592 where: short stacking energy: -56.329 Base-Backbone interact. energy: -0.730 local terms energy: -71.175653 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -210.839627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.839627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.839627 (E_RNA) where: Base-Base interactions energy: -141.558 where: short stacking energy: -63.000 Base-Backbone interact. energy: -0.030 local terms energy: -69.250713 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -168.058788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.058788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.058788 (E_RNA) where: Base-Base interactions energy: -95.987 where: short stacking energy: -47.340 Base-Backbone interact. energy: -0.129 local terms energy: -71.943008 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -174.921849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.921849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.921849 (E_RNA) where: Base-Base interactions energy: -118.785 where: short stacking energy: -55.520 Base-Backbone interact. energy: -0.022 local terms energy: -56.114507 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -159.285138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.285138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.285138 (E_RNA) where: Base-Base interactions energy: -99.142 where: short stacking energy: -48.985 Base-Backbone interact. energy: -0.125 local terms energy: -60.018101 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -2.935 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: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -89.921855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.921855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.921855 (E_RNA) where: Base-Base interactions energy: -33.148 where: short stacking energy: -25.206 Base-Backbone interact. energy: -0.676 local terms energy: -56.097995 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -11.924 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: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -88.979736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.979736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.979736 (E_RNA) where: Base-Base interactions energy: -34.328 where: short stacking energy: -25.785 Base-Backbone interact. energy: -0.100 local terms energy: -54.551440 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -239.742186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.742186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.742186 (E_RNA) where: Base-Base interactions energy: -155.535 where: short stacking energy: -74.002 Base-Backbone interact. energy: -0.365 local terms energy: -83.842487 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -220.475319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.475319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.475319 (E_RNA) where: Base-Base interactions energy: -146.321 where: short stacking energy: -58.120 Base-Backbone interact. energy: -0.181 local terms energy: -73.972881 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -198.353761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.353761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.353761 (E_RNA) where: Base-Base interactions energy: -120.019 where: short stacking energy: -61.825 Base-Backbone interact. energy: -0.011 local terms energy: -78.323963 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -206.459265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.459265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.459265 (E_RNA) where: Base-Base interactions energy: -135.552 where: short stacking energy: -61.333 Base-Backbone interact. energy: 2.616 local terms energy: -73.523559 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -12.130 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -196.781580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.781580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.781580 (E_RNA) where: Base-Base interactions energy: -126.270 where: short stacking energy: -49.572 Base-Backbone interact. energy: -0.247 local terms energy: -70.264226 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -167.980120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.980120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.980120 (E_RNA) where: Base-Base interactions energy: -99.251 where: short stacking energy: -49.738 Base-Backbone interact. energy: -0.098 local terms energy: -68.631514 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -13.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -173.156802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.156802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.156802 (E_RNA) where: Base-Base interactions energy: -94.652 where: short stacking energy: -51.754 Base-Backbone interact. energy: -0.485 local terms energy: -78.020187 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -15.680 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: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -161.451257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.451257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.451257 (E_RNA) where: Base-Base interactions energy: -102.604 where: short stacking energy: -51.085 Base-Backbone interact. energy: -0.005 local terms energy: -58.842327 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: 1.710 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -97.759016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.759016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.759016 (E_RNA) where: Base-Base interactions energy: -39.352 where: short stacking energy: -26.913 Base-Backbone interact. energy: -1.014 local terms energy: -57.392872 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -2.632 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: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -140.716975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.716975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.716975 (E_RNA) where: Base-Base interactions energy: -71.469 where: short stacking energy: -30.907 Base-Backbone interact. energy: -0.161 local terms energy: -69.087090 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -11.317 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: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -235.837157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.837157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.837157 (E_RNA) where: Base-Base interactions energy: -149.304 where: short stacking energy: -70.539 Base-Backbone interact. energy: -0.185 local terms energy: -86.348411 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -237.386106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.386106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.386106 (E_RNA) where: Base-Base interactions energy: -151.389 where: short stacking energy: -69.788 Base-Backbone interact. energy: -0.006 local terms energy: -85.991082 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -214.645948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.645948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.645948 (E_RNA) where: Base-Base interactions energy: -141.157 where: short stacking energy: -75.608 Base-Backbone interact. energy: 0.572 local terms energy: -74.060532 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -228.297431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.297431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.297431 (E_RNA) where: Base-Base interactions energy: -152.567 where: short stacking energy: -78.500 Base-Backbone interact. energy: -0.008 local terms energy: -75.722344 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -22.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -202.953018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.953018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.953018 (E_RNA) where: Base-Base interactions energy: -130.370 where: short stacking energy: -57.378 Base-Backbone interact. energy: -0.178 local terms energy: -72.405738 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -11.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -173.524190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.524190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.524190 (E_RNA) where: Base-Base interactions energy: -106.224 where: short stacking energy: -52.799 Base-Backbone interact. energy: -0.767 local terms energy: -66.532915 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -179.193548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.193548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.193548 (E_RNA) where: Base-Base interactions energy: -116.591 where: short stacking energy: -56.793 Base-Backbone interact. energy: -0.030 local terms energy: -62.572114 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -11.613 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: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -163.479416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.479416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.479416 (E_RNA) where: Base-Base interactions energy: -100.836 where: short stacking energy: -48.680 Base-Backbone interact. energy: -0.315 local terms energy: -62.328010 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -140.089991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.089991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.089991 (E_RNA) where: Base-Base interactions energy: -83.327 where: short stacking energy: -36.671 Base-Backbone interact. energy: -0.399 local terms energy: -56.364393 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -9.662 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -81.316176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.316176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.316176 (E_RNA) where: Base-Base interactions energy: -39.312 where: short stacking energy: -25.626 Base-Backbone interact. energy: -0.463 local terms energy: -41.541023 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -8.711 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: 2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -234.875723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.875723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.875723 (E_RNA) where: Base-Base interactions energy: -152.544 where: short stacking energy: -79.269 Base-Backbone interact. energy: -0.051 local terms energy: -82.280825 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -232.259244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.259244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.259244 (E_RNA) where: Base-Base interactions energy: -148.816 where: short stacking energy: -64.212 Base-Backbone interact. energy: -0.074 local terms energy: -83.369384 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -201.916834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.916834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.916834 (E_RNA) where: Base-Base interactions energy: -118.178 where: short stacking energy: -60.761 Base-Backbone interact. energy: -0.004 local terms energy: -83.734521 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.989 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: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -184.872648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.872648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.872648 (E_RNA) where: Base-Base interactions energy: -120.502 where: short stacking energy: -55.754 Base-Backbone interact. energy: -0.095 local terms energy: -64.275619 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -15.639 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: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -216.369281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.369281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.369281 (E_RNA) where: Base-Base interactions energy: -144.475 where: short stacking energy: -76.371 Base-Backbone interact. energy: -0.001 local terms energy: -71.893389 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -21.167 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: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -193.690691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.690691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.690691 (E_RNA) where: Base-Base interactions energy: -118.085 where: short stacking energy: -54.188 Base-Backbone interact. energy: -0.320 local terms energy: -75.284964 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -155.774987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.774987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.774987 (E_RNA) where: Base-Base interactions energy: -96.988 where: short stacking energy: -39.489 Base-Backbone interact. energy: -0.054 local terms energy: -58.732202 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -9.694 flat angles C4'-P-C4' energy: -10.308 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -161.626426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.626426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.626426 (E_RNA) where: Base-Base interactions energy: -96.081 where: short stacking energy: -45.279 Base-Backbone interact. energy: -0.198 local terms energy: -65.347824 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -12.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -143.439343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.439343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.439343 (E_RNA) where: Base-Base interactions energy: -88.096 where: short stacking energy: -42.042 Base-Backbone interact. energy: 0.607 local terms energy: -55.949976 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -6.994 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -97.454516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.454516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.454516 (E_RNA) where: Base-Base interactions energy: -39.159 where: short stacking energy: -31.124 Base-Backbone interact. energy: -0.204 local terms energy: -58.092008 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -232.174174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.174174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.174174 (E_RNA) where: Base-Base interactions energy: -145.153 where: short stacking energy: -67.694 Base-Backbone interact. energy: -0.299 local terms energy: -86.722296 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -24.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -241.045750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.045750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.045750 (E_RNA) where: Base-Base interactions energy: -154.431 where: short stacking energy: -73.142 Base-Backbone interact. energy: -0.018 local terms energy: -86.596194 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -210.438604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.438604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.438604 (E_RNA) where: Base-Base interactions energy: -129.412 where: short stacking energy: -62.428 Base-Backbone interact. energy: -0.368 local terms energy: -80.658446 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -193.812989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.812989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.812989 (E_RNA) where: Base-Base interactions energy: -116.278 where: short stacking energy: -69.889 Base-Backbone interact. energy: -0.006 local terms energy: -77.528034 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -220.823059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.823059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.823059 (E_RNA) where: Base-Base interactions energy: -138.416 where: short stacking energy: -69.313 Base-Backbone interact. energy: 1.022 local terms energy: -83.429596 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -168.707066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.707066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.707066 (E_RNA) where: Base-Base interactions energy: -112.082 where: short stacking energy: -33.483 Base-Backbone interact. energy: -0.173 local terms energy: -56.451331 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -7.619 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: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -187.631721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.631721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.631721 (E_RNA) where: Base-Base interactions energy: -126.418 where: short stacking energy: -50.209 Base-Backbone interact. energy: -0.050 local terms energy: -61.163477 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -7.510 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -145.259839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.259839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.259839 (E_RNA) where: Base-Base interactions energy: -91.203 where: short stacking energy: -41.535 Base-Backbone interact. energy: 0.001 local terms energy: -54.057724 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -10.481 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: 62 Temperature: 1.300000 Total energy: -155.928449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.928449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.928449 (E_RNA) where: Base-Base interactions energy: -98.795 where: short stacking energy: -51.361 Base-Backbone interact. energy: -0.675 local terms energy: -56.457815 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -10.214 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -10.073 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: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -81.721983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.721983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.721983 (E_RNA) where: Base-Base interactions energy: -26.686 where: short stacking energy: -21.987 Base-Backbone interact. energy: -0.963 local terms energy: -54.073567 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -241.784418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.784418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.784418 (E_RNA) where: Base-Base interactions energy: -155.275 where: short stacking energy: -73.084 Base-Backbone interact. energy: -0.016 local terms energy: -86.493188 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -234.380801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.380801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.380801 (E_RNA) where: Base-Base interactions energy: -151.713 where: short stacking energy: -72.712 Base-Backbone interact. energy: -0.027 local terms energy: -82.640631 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -188.217491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.217491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.217491 (E_RNA) where: Base-Base interactions energy: -109.929 where: short stacking energy: -51.542 Base-Backbone interact. energy: 0.428 local terms energy: -78.716495 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -216.294800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.294800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.294800 (E_RNA) where: Base-Base interactions energy: -146.204 where: short stacking energy: -69.637 Base-Backbone interact. energy: 1.116 local terms energy: -71.206481 where: bonds (distance) C4'-P energy: -10.053 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -178.855711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.855711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.855711 (E_RNA) where: Base-Base interactions energy: -113.175 where: short stacking energy: -49.725 Base-Backbone interact. energy: -0.164 local terms energy: -65.516789 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -216.706539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.706539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.706539 (E_RNA) where: Base-Base interactions energy: -144.312 where: short stacking energy: -67.102 Base-Backbone interact. energy: -0.463 local terms energy: -71.931757 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -12.045 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -177.604938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.604938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.604938 (E_RNA) where: Base-Base interactions energy: -115.530 where: short stacking energy: -45.546 Base-Backbone interact. energy: -0.018 local terms energy: -62.056555 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -11.640 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: 63 Temperature: 1.250000 Total energy: -155.027808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.027808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.027808 (E_RNA) where: Base-Base interactions energy: -86.487 where: short stacking energy: -46.568 Base-Backbone interact. energy: -0.300 local terms energy: -68.240506 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -140.908053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.908053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.908053 (E_RNA) where: Base-Base interactions energy: -80.883 where: short stacking energy: -36.400 Base-Backbone interact. energy: -0.374 local terms energy: -59.650719 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -86.049719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.049719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.049719 (E_RNA) where: Base-Base interactions energy: -28.123 where: short stacking energy: -28.123 Base-Backbone interact. energy: -0.202 local terms energy: -57.724925 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -8.856 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -239.548639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.548639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.548639 (E_RNA) where: Base-Base interactions energy: -148.566 where: short stacking energy: -67.303 Base-Backbone interact. energy: -0.011 local terms energy: -90.971541 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -234.614614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.614614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.614614 (E_RNA) where: Base-Base interactions energy: -149.972 where: short stacking energy: -80.705 Base-Backbone interact. energy: -0.007 local terms energy: -84.636052 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -224.805189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.805189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.805189 (E_RNA) where: Base-Base interactions energy: -145.038 where: short stacking energy: -75.578 Base-Backbone interact. energy: -0.004 local terms energy: -79.762901 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -214.947727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.947727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.947727 (E_RNA) where: Base-Base interactions energy: -146.013 where: short stacking energy: -67.435 Base-Backbone interact. energy: -0.201 local terms energy: -68.732940 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -22.157 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -217.123993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.123993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.123993 (E_RNA) where: Base-Base interactions energy: -143.327 where: short stacking energy: -67.563 Base-Backbone interact. energy: -0.211 local terms energy: -73.586682 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -181.155360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.155360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.155360 (E_RNA) where: Base-Base interactions energy: -112.377 where: short stacking energy: -53.495 Base-Backbone interact. energy: -0.659 local terms energy: -68.119435 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -15.754 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: 64 Temperature: 1.200000 Total energy: -183.554142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.554142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.554142 (E_RNA) where: Base-Base interactions energy: -115.448 where: short stacking energy: -46.195 Base-Backbone interact. energy: -0.382 local terms energy: -67.724501 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -157.560017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.560017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.560017 (E_RNA) where: Base-Base interactions energy: -92.116 where: short stacking energy: -39.298 Base-Backbone interact. energy: -0.890 local terms energy: -64.553996 where: bonds (distance) C4'-P energy: -7.672 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -13.695 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -159.300583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.300583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.300583 (E_RNA) where: Base-Base interactions energy: -92.680 where: short stacking energy: -41.925 Base-Backbone interact. energy: -0.150 local terms energy: -66.470069 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -10.489 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: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -96.212951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.212951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.212951 (E_RNA) where: Base-Base interactions energy: -42.735 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.108 local terms energy: -53.369609 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -3.401 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: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -234.420282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.420282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.420282 (E_RNA) where: Base-Base interactions energy: -156.340 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.287 local terms energy: -77.792628 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -230.920318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.920318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.920318 (E_RNA) where: Base-Base interactions energy: -150.792 where: short stacking energy: -68.441 Base-Backbone interact. energy: -0.353 local terms energy: -79.774888 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -20.863 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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -221.728031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.728031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.728031 (E_RNA) where: Base-Base interactions energy: -142.069 where: short stacking energy: -66.049 Base-Backbone interact. energy: -0.011 local terms energy: -79.648315 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -220.119973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.119973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.119973 (E_RNA) where: Base-Base interactions energy: -140.216 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.022 local terms energy: -79.881635 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -195.437460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.437460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.437460 (E_RNA) where: Base-Base interactions energy: -128.389 where: short stacking energy: -54.667 Base-Backbone interact. energy: -0.389 local terms energy: -66.659881 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -10.475 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: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -186.921161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.921161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.921161 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -48.541 Base-Backbone interact. energy: -0.064 local terms energy: -60.147953 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -13.212 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: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -164.168597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.168597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.168597 (E_RNA) where: Base-Base interactions energy: -103.615 where: short stacking energy: -50.606 Base-Backbone interact. energy: -0.085 local terms energy: -60.468892 where: bonds (distance) C4'-P energy: -9.252 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -10.019 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: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -165.043282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.043282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.043282 (E_RNA) where: Base-Base interactions energy: -105.026 where: short stacking energy: -51.740 Base-Backbone interact. energy: -0.060 local terms energy: -59.956927 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -8.439 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: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -153.005955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.005955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.005955 (E_RNA) where: Base-Base interactions energy: -84.572 where: short stacking energy: -35.161 Base-Backbone interact. energy: 1.776 local terms energy: -70.209420 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -10.407 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: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -75.907843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.907843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.907843 (E_RNA) where: Base-Base interactions energy: -23.449 where: short stacking energy: -17.819 Base-Backbone interact. energy: -0.440 local terms energy: -52.018308 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -7.180 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -229.320187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.320187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.320187 (E_RNA) where: Base-Base interactions energy: -145.745 where: short stacking energy: -70.207 Base-Backbone interact. energy: -0.115 local terms energy: -83.460833 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -233.129723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.129723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.129723 (E_RNA) where: Base-Base interactions energy: -149.483 where: short stacking energy: -75.893 Base-Backbone interact. energy: -0.479 local terms energy: -83.167922 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -217.462594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.462594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.462594 (E_RNA) where: Base-Base interactions energy: -131.798 where: short stacking energy: -60.825 Base-Backbone interact. energy: -0.012 local terms energy: -85.652976 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -207.434571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.434571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.434571 (E_RNA) where: Base-Base interactions energy: -130.657 where: short stacking energy: -55.132 Base-Backbone interact. energy: -0.012 local terms energy: -76.765610 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -18.410 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -185.503156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.503156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.503156 (E_RNA) where: Base-Base interactions energy: -117.157 where: short stacking energy: -56.555 Base-Backbone interact. energy: -0.306 local terms energy: -68.039607 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -13.380 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -189.583893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.583893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.583893 (E_RNA) where: Base-Base interactions energy: -124.273 where: short stacking energy: -43.340 Base-Backbone interact. energy: 0.800 local terms energy: -66.111258 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -10.782 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: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -150.063996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.063996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.063996 (E_RNA) where: Base-Base interactions energy: -94.815 where: short stacking energy: -37.130 Base-Backbone interact. energy: 0.591 local terms energy: -55.839177 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -155.590027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.590027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.590027 (E_RNA) where: Base-Base interactions energy: -94.314 where: short stacking energy: -47.063 Base-Backbone interact. energy: 0.137 local terms energy: -61.412644 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -10.315 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: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -153.676014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.676014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.676014 (E_RNA) where: Base-Base interactions energy: -96.910 where: short stacking energy: -40.025 Base-Backbone interact. energy: -0.102 local terms energy: -56.663671 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -79.711326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.711326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.711326 (E_RNA) where: Base-Base interactions energy: -35.421 where: short stacking energy: -18.003 Base-Backbone interact. energy: 0.151 local terms energy: -44.441661 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -11.775 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -4.742 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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -236.682437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.682437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.682437 (E_RNA) where: Base-Base interactions energy: -153.322 where: short stacking energy: -73.423 Base-Backbone interact. energy: -0.011 local terms energy: -83.348713 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -223.299351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.299351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.299351 (E_RNA) where: Base-Base interactions energy: -147.478 where: short stacking energy: -63.156 Base-Backbone interact. energy: -0.126 local terms energy: -75.695838 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -229.628099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.628099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.628099 (E_RNA) where: Base-Base interactions energy: -150.359 where: short stacking energy: -83.420 Base-Backbone interact. energy: -0.000 local terms energy: -79.268507 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -206.258764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.258764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.258764 (E_RNA) where: Base-Base interactions energy: -131.904 where: short stacking energy: -63.123 Base-Backbone interact. energy: -0.006 local terms energy: -74.349134 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -17.793 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: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -176.844332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.844332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.844332 (E_RNA) where: Base-Base interactions energy: -104.618 where: short stacking energy: -57.017 Base-Backbone interact. energy: -0.015 local terms energy: -72.210819 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -174.023208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.023208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.023208 (E_RNA) where: Base-Base interactions energy: -105.270 where: short stacking energy: -48.587 Base-Backbone interact. energy: -0.258 local terms energy: -68.495949 where: bonds (distance) C4'-P energy: -8.848 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -142.938614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.938614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.938614 (E_RNA) where: Base-Base interactions energy: -76.316 where: short stacking energy: -29.084 Base-Backbone interact. energy: -0.662 local terms energy: -65.960491 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -162.670482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.670482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.670482 (E_RNA) where: Base-Base interactions energy: -100.410 where: short stacking energy: -40.965 Base-Backbone interact. energy: -0.171 local terms energy: -62.089046 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -11.982 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: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -154.007718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.007718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.007718 (E_RNA) where: Base-Base interactions energy: -96.265 where: short stacking energy: -52.727 Base-Backbone interact. energy: -0.027 local terms energy: -57.716010 where: bonds (distance) C4'-P energy: -10.577 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -81.834049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.834049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.834049 (E_RNA) where: Base-Base interactions energy: -26.736 where: short stacking energy: -15.326 Base-Backbone interact. energy: -0.776 local terms energy: -54.322694 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: 0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -233.648204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.648204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.648204 (E_RNA) where: Base-Base interactions energy: -150.995 where: short stacking energy: -76.106 Base-Backbone interact. energy: -0.003 local terms energy: -82.649625 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -226.568039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.568039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.568039 (E_RNA) where: Base-Base interactions energy: -151.017 where: short stacking energy: -71.571 Base-Backbone interact. energy: -0.302 local terms energy: -75.249555 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -20.317 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: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -220.691363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.691363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.691363 (E_RNA) where: Base-Base interactions energy: -143.270 where: short stacking energy: -68.072 Base-Backbone interact. energy: -0.035 local terms energy: -77.386796 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -221.699603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.699603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.699603 (E_RNA) where: Base-Base interactions energy: -141.382 where: short stacking energy: -67.794 Base-Backbone interact. energy: -0.021 local terms energy: -80.296194 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -187.719601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.719601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.719601 (E_RNA) where: Base-Base interactions energy: -108.278 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.102 local terms energy: -79.340016 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -174.945610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.945610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.945610 (E_RNA) where: Base-Base interactions energy: -98.502 where: short stacking energy: -50.368 Base-Backbone interact. energy: -0.113 local terms energy: -76.330689 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -152.083445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.083445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.083445 (E_RNA) where: Base-Base interactions energy: -89.721 where: short stacking energy: -43.824 Base-Backbone interact. energy: -0.219 local terms energy: -62.142883 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -2.874 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -118.679228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.679228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.679228 (E_RNA) where: Base-Base interactions energy: -62.715 where: short stacking energy: -27.460 Base-Backbone interact. energy: -0.107 local terms energy: -55.857759 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -80.216797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.216797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.216797 (E_RNA) where: Base-Base interactions energy: -31.426 where: short stacking energy: -26.476 Base-Backbone interact. energy: -0.075 local terms energy: -48.716208 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -3.824 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -132.871068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.871068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.871068 (E_RNA) where: Base-Base interactions energy: -81.387 where: short stacking energy: -29.349 Base-Backbone interact. energy: -0.132 local terms energy: -51.351693 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -233.875677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.875677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.875677 (E_RNA) where: Base-Base interactions energy: -145.731 where: short stacking energy: -74.049 Base-Backbone interact. energy: 0.278 local terms energy: -88.422471 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -230.636251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.636251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.636251 (E_RNA) where: Base-Base interactions energy: -146.816 where: short stacking energy: -65.942 Base-Backbone interact. energy: -0.136 local terms energy: -83.684025 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -220.049103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.049103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.049103 (E_RNA) where: Base-Base interactions energy: -145.183 where: short stacking energy: -61.411 Base-Backbone interact. energy: -0.007 local terms energy: -74.859599 where: bonds (distance) C4'-P energy: -10.106 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -219.916736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.916736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.916736 (E_RNA) where: Base-Base interactions energy: -145.239 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.015 local terms energy: -74.663425 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -181.756504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.756504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.756504 (E_RNA) where: Base-Base interactions energy: -115.513 where: short stacking energy: -54.669 Base-Backbone interact. energy: -0.087 local terms energy: -66.157322 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -158.694134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.694134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.694134 (E_RNA) where: Base-Base interactions energy: -91.418 where: short stacking energy: -45.837 Base-Backbone interact. energy: 1.718 local terms energy: -68.994275 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -9.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -161.807270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.807270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.807270 (E_RNA) where: Base-Base interactions energy: -100.732 where: short stacking energy: -42.008 Base-Backbone interact. energy: 2.372 local terms energy: -63.447552 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -82.054111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.054111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.054111 (E_RNA) where: Base-Base interactions energy: -30.294 where: short stacking energy: -28.373 Base-Backbone interact. energy: -0.363 local terms energy: -51.397461 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -84.384043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.384043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.384043 (E_RNA) where: Base-Base interactions energy: -26.031 where: short stacking energy: -24.101 Base-Backbone interact. energy: -0.673 local terms energy: -57.680412 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -127.515346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.515346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.515346 (E_RNA) where: Base-Base interactions energy: -77.809 where: short stacking energy: -36.731 Base-Backbone interact. energy: -0.019 local terms energy: -49.687517 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: 1.106 tors. eta vs tors. theta energy: -8.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -227.321755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.321755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.321755 (E_RNA) where: Base-Base interactions energy: -145.725 where: short stacking energy: -70.941 Base-Backbone interact. energy: -0.050 local terms energy: -81.546653 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -225.776530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.776530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.776530 (E_RNA) where: Base-Base interactions energy: -145.150 where: short stacking energy: -72.408 Base-Backbone interact. energy: -0.102 local terms energy: -80.524561 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -226.323016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.323016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.323016 (E_RNA) where: Base-Base interactions energy: -142.606 where: short stacking energy: -72.497 Base-Backbone interact. energy: -0.037 local terms energy: -83.679801 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -210.801726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.801726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.801726 (E_RNA) where: Base-Base interactions energy: -136.337 where: short stacking energy: -61.152 Base-Backbone interact. energy: -0.006 local terms energy: -74.458648 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -160.973362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.973362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.973362 (E_RNA) where: Base-Base interactions energy: -97.615 where: short stacking energy: -45.254 Base-Backbone interact. energy: -0.142 local terms energy: -63.216148 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -9.584 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -9.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -187.937395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.937395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.937395 (E_RNA) where: Base-Base interactions energy: -111.436 where: short stacking energy: -56.766 Base-Backbone interact. energy: -0.041 local terms energy: -76.461213 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -100.357268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.357268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.357268 (E_RNA) where: Base-Base interactions energy: -46.719 where: short stacking energy: -35.571 Base-Backbone interact. energy: 0.173 local terms energy: -53.811257 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -99.105877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.105877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.105877 (E_RNA) where: Base-Base interactions energy: -46.313 where: short stacking energy: -32.806 Base-Backbone interact. energy: 0.868 local terms energy: -53.660469 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -10.402 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -87.332630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.332630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.332630 (E_RNA) where: Base-Base interactions energy: -26.440 where: short stacking energy: -19.671 Base-Backbone interact. energy: -0.514 local terms energy: -60.377913 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -80.116259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.116259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.116259 (E_RNA) where: Base-Base interactions energy: -37.572 where: short stacking energy: -27.588 Base-Backbone interact. energy: -0.182 local terms energy: -42.361964 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -6.035 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: 1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -232.535907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.535907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.535907 (E_RNA) where: Base-Base interactions energy: -150.097 where: short stacking energy: -68.490 Base-Backbone interact. energy: -0.108 local terms energy: -82.330800 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -20.892 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -230.794255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.794255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.794255 (E_RNA) where: Base-Base interactions energy: -148.169 where: short stacking energy: -69.997 Base-Backbone interact. energy: -0.069 local terms energy: -82.556904 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -226.777827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.777827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.777827 (E_RNA) where: Base-Base interactions energy: -146.502 where: short stacking energy: -67.301 Base-Backbone interact. energy: -0.001 local terms energy: -80.274506 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -209.063450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.063450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.063450 (E_RNA) where: Base-Base interactions energy: -138.935 where: short stacking energy: -60.234 Base-Backbone interact. energy: 1.657 local terms energy: -71.785558 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -18.010 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: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -174.349833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.349833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.349833 (E_RNA) where: Base-Base interactions energy: -104.522 where: short stacking energy: -54.731 Base-Backbone interact. energy: 0.382 local terms energy: -70.209714 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -162.256652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.256652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.256652 (E_RNA) where: Base-Base interactions energy: -94.744 where: short stacking energy: -47.281 Base-Backbone interact. energy: -0.373 local terms energy: -67.140012 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -8.725 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: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -100.272002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.272002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.272002 (E_RNA) where: Base-Base interactions energy: -43.100 where: short stacking energy: -29.440 Base-Backbone interact. energy: -0.804 local terms energy: -56.367206 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -4.300 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: 71 Temperature: 1.250000 Total energy: -87.692921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.692921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.692921 (E_RNA) where: Base-Base interactions energy: -38.989 where: short stacking energy: -23.133 Base-Backbone interact. energy: 0.756 local terms energy: -49.459857 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -6.648 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: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -84.519345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.519345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.519345 (E_RNA) where: Base-Base interactions energy: -31.882 where: short stacking energy: -23.410 Base-Backbone interact. energy: -0.028 local terms energy: -52.609237 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: 0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -83.201566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.201566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.201566 (E_RNA) where: Base-Base interactions energy: -36.341 where: short stacking energy: -29.623 Base-Backbone interact. energy: -0.052 local terms energy: -46.808548 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: 0.502 tors. eta vs tors. theta energy: -5.209 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: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -235.908291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.908291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.908291 (E_RNA) where: Base-Base interactions energy: -151.528 where: short stacking energy: -79.179 Base-Backbone interact. energy: -0.010 local terms energy: -84.370380 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -245.164433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.164433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.164433 (E_RNA) where: Base-Base interactions energy: -165.814 where: short stacking energy: -68.603 Base-Backbone interact. energy: 0.164 local terms energy: -79.514944 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -224.590791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.590791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.590791 (E_RNA) where: Base-Base interactions energy: -146.053 where: short stacking energy: -67.523 Base-Backbone interact. energy: -0.083 local terms energy: -78.454862 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -20.181 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: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -221.158057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.158057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.158057 (E_RNA) where: Base-Base interactions energy: -140.680 where: short stacking energy: -72.637 Base-Backbone interact. energy: -0.038 local terms energy: -80.440682 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -187.888849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.888849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.888849 (E_RNA) where: Base-Base interactions energy: -112.796 where: short stacking energy: -60.043 Base-Backbone interact. energy: -0.024 local terms energy: -75.069247 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -164.616023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.616023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.616023 (E_RNA) where: Base-Base interactions energy: -103.084 where: short stacking energy: -57.090 Base-Backbone interact. energy: -0.109 local terms energy: -61.423327 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -86.387207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.387207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.387207 (E_RNA) where: Base-Base interactions energy: -20.738 where: short stacking energy: -20.738 Base-Backbone interact. energy: -0.239 local terms energy: -65.410469 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -11.141 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: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -77.710156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.710156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.710156 (E_RNA) where: Base-Base interactions energy: -17.813 where: short stacking energy: -17.813 Base-Backbone interact. energy: -0.742 local terms energy: -59.155287 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -9.222 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: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -86.611812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.611812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.611812 (E_RNA) where: Base-Base interactions energy: -28.458 where: short stacking energy: -25.810 Base-Backbone interact. energy: -0.297 local terms energy: -57.856818 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -79.702485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.702485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.702485 (E_RNA) where: Base-Base interactions energy: -22.232 where: short stacking energy: -19.835 Base-Backbone interact. energy: -0.101 local terms energy: -57.369476 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -0.405 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: 73 Temperature: 0.900000 Total energy: -227.031212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.031212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.031212 (E_RNA) where: Base-Base interactions energy: -139.662 where: short stacking energy: -61.468 Base-Backbone interact. energy: -1.420 local terms energy: -85.949778 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -235.311249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.311249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.311249 (E_RNA) where: Base-Base interactions energy: -150.728 where: short stacking energy: -76.096 Base-Backbone interact. energy: -0.005 local terms energy: -84.577724 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -236.381453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.381453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.381453 (E_RNA) where: Base-Base interactions energy: -152.901 where: short stacking energy: -78.396 Base-Backbone interact. energy: -0.004 local terms energy: -83.475918 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -222.392242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.392242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.392242 (E_RNA) where: Base-Base interactions energy: -146.238 where: short stacking energy: -68.287 Base-Backbone interact. energy: -0.107 local terms energy: -76.047929 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -18.204 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: 73 Temperature: 1.100000 Total energy: -182.127332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.127332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.127332 (E_RNA) where: Base-Base interactions energy: -116.095 where: short stacking energy: -47.363 Base-Backbone interact. energy: -0.045 local terms energy: -65.987982 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -10.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -174.888689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.888689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.888689 (E_RNA) where: Base-Base interactions energy: -109.531 where: short stacking energy: -50.896 Base-Backbone interact. energy: 0.372 local terms energy: -65.728980 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -12.065 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: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -101.233956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.233956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.233956 (E_RNA) where: Base-Base interactions energy: -40.115 where: short stacking energy: -30.341 Base-Backbone interact. energy: -0.080 local terms energy: -61.039317 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -7.650 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -90.385029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.385029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.385029 (E_RNA) where: Base-Base interactions energy: -36.779 where: short stacking energy: -32.160 Base-Backbone interact. energy: -0.940 local terms energy: -52.666976 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -80.950135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.950135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.950135 (E_RNA) where: Base-Base interactions energy: -27.960 where: short stacking energy: -22.840 Base-Backbone interact. energy: -0.254 local terms energy: -52.736016 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -82.934631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.934631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.934631 (E_RNA) where: Base-Base interactions energy: -34.791 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.245 local terms energy: -47.899104 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -5.485 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -234.751857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.751857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.751857 (E_RNA) where: Base-Base interactions energy: -147.880 where: short stacking energy: -71.857 Base-Backbone interact. energy: -0.004 local terms energy: -86.866982 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -235.031764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.031764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.031764 (E_RNA) where: Base-Base interactions energy: -151.100 where: short stacking energy: -66.458 Base-Backbone interact. energy: -0.008 local terms energy: -83.924090 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -231.366785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.366785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.366785 (E_RNA) where: Base-Base interactions energy: -154.151 where: short stacking energy: -66.368 Base-Backbone interact. energy: -0.036 local terms energy: -77.179709 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -226.633631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.633631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.633631 (E_RNA) where: Base-Base interactions energy: -145.202 where: short stacking energy: -70.220 Base-Backbone interact. energy: -0.001 local terms energy: -81.429944 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -185.962277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.962277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.962277 (E_RNA) where: Base-Base interactions energy: -115.314 where: short stacking energy: -38.872 Base-Backbone interact. energy: -0.258 local terms energy: -70.390001 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -10.312 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: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -197.357761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.357761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.357761 (E_RNA) where: Base-Base interactions energy: -130.454 where: short stacking energy: -57.817 Base-Backbone interact. energy: -0.035 local terms energy: -66.868482 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -10.325 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: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -100.562279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.562279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.562279 (E_RNA) where: Base-Base interactions energy: -39.233 where: short stacking energy: -31.324 Base-Backbone interact. energy: -0.006 local terms energy: -61.323015 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -86.596599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.596599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.596599 (E_RNA) where: Base-Base interactions energy: -40.201 where: short stacking energy: -35.582 Base-Backbone interact. energy: -0.307 local terms energy: -46.087735 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -5.218 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: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -82.498506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.498506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.498506 (E_RNA) where: Base-Base interactions energy: -30.260 where: short stacking energy: -30.068 Base-Backbone interact. energy: -0.009 local terms energy: -52.229256 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -9.707 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -81.218619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.218619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.218619 (E_RNA) where: Base-Base interactions energy: -41.421 where: short stacking energy: -12.525 Base-Backbone interact. energy: 0.960 local terms energy: -40.757933 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -7.067 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: 2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -239.127984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.127984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.127984 (E_RNA) where: Base-Base interactions energy: -152.858 where: short stacking energy: -74.482 Base-Backbone interact. energy: -0.001 local terms energy: -86.268330 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -229.545912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.545912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.545912 (E_RNA) where: Base-Base interactions energy: -143.545 where: short stacking energy: -67.787 Base-Backbone interact. energy: -0.001 local terms energy: -85.999761 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -224.979315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.979315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.979315 (E_RNA) where: Base-Base interactions energy: -148.731 where: short stacking energy: -70.404 Base-Backbone interact. energy: -0.016 local terms energy: -76.231742 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -223.266756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.266756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.266756 (E_RNA) where: Base-Base interactions energy: -148.070 where: short stacking energy: -73.113 Base-Backbone interact. energy: -0.005 local terms energy: -75.191628 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -179.881848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.881848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.881848 (E_RNA) where: Base-Base interactions energy: -98.902 where: short stacking energy: -47.011 Base-Backbone interact. energy: -0.005 local terms energy: -80.975642 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -177.202889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.202889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.202889 (E_RNA) where: Base-Base interactions energy: -116.904 where: short stacking energy: -49.114 Base-Backbone interact. energy: -0.110 local terms energy: -60.188311 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -98.098748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.098748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.098748 (E_RNA) where: Base-Base interactions energy: -42.634 where: short stacking energy: -40.968 Base-Backbone interact. energy: -0.559 local terms energy: -54.904771 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -99.373596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.373596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.373596 (E_RNA) where: Base-Base interactions energy: -38.237 where: short stacking energy: -38.237 Base-Backbone interact. energy: -0.101 local terms energy: -61.036022 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -13.124 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: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -78.613204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.613204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.613204 (E_RNA) where: Base-Base interactions energy: -32.308 where: short stacking energy: -21.915 Base-Backbone interact. energy: -0.304 local terms energy: -46.001086 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -85.723867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.723867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.723867 (E_RNA) where: Base-Base interactions energy: -31.661 where: short stacking energy: -19.510 Base-Backbone interact. energy: -0.272 local terms energy: -53.790824 where: bonds (distance) C4'-P energy: -10.044 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -229.865448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.865448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.865448 (E_RNA) where: Base-Base interactions energy: -145.345 where: short stacking energy: -67.691 Base-Backbone interact. energy: -0.116 local terms energy: -84.403945 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -226.150704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.150704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.150704 (E_RNA) where: Base-Base interactions energy: -144.886 where: short stacking energy: -69.996 Base-Backbone interact. energy: -0.020 local terms energy: -81.244128 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -232.859578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.859578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.859578 (E_RNA) where: Base-Base interactions energy: -147.446 where: short stacking energy: -64.743 Base-Backbone interact. energy: -0.003 local terms energy: -85.411050 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -225.320402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.320402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.320402 (E_RNA) where: Base-Base interactions energy: -140.834 where: short stacking energy: -65.845 Base-Backbone interact. energy: -0.136 local terms energy: -84.350380 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -182.746267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.746267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.746267 (E_RNA) where: Base-Base interactions energy: -113.029 where: short stacking energy: -64.346 Base-Backbone interact. energy: -0.694 local terms energy: -69.023131 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -17.309 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: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -176.199946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.199946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.199946 (E_RNA) where: Base-Base interactions energy: -117.437 where: short stacking energy: -60.167 Base-Backbone interact. energy: 0.257 local terms energy: -59.019924 where: bonds (distance) C4'-P energy: -9.384 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -97.998101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.998101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.998101 (E_RNA) where: Base-Base interactions energy: -39.269 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.029 local terms energy: -58.699829 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -85.743313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.743313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.743313 (E_RNA) where: Base-Base interactions energy: -27.641 where: short stacking energy: -18.796 Base-Backbone interact. energy: -0.069 local terms energy: -58.032819 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -9.736 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: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -83.157710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.157710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.157710 (E_RNA) where: Base-Base interactions energy: -34.238 where: short stacking energy: -15.508 Base-Backbone interact. energy: -0.197 local terms energy: -48.723502 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: 1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -88.635207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.635207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.635207 (E_RNA) where: Base-Base interactions energy: -33.643 where: short stacking energy: -11.376 Base-Backbone interact. energy: -0.193 local terms energy: -54.799355 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -10.005 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: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -226.996414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.996414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.996414 (E_RNA) where: Base-Base interactions energy: -145.210 where: short stacking energy: -64.978 Base-Backbone interact. energy: -0.177 local terms energy: -81.609263 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -231.018258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.018258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.018258 (E_RNA) where: Base-Base interactions energy: -148.938 where: short stacking energy: -70.740 Base-Backbone interact. energy: -0.003 local terms energy: -82.077847 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -231.021718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.021718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.021718 (E_RNA) where: Base-Base interactions energy: -150.935 where: short stacking energy: -74.692 Base-Backbone interact. energy: -0.036 local terms energy: -80.050170 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -222.492521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.492521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.492521 (E_RNA) where: Base-Base interactions energy: -141.520 where: short stacking energy: -61.538 Base-Backbone interact. energy: -0.105 local terms energy: -80.867795 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -171.275122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.275122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.275122 (E_RNA) where: Base-Base interactions energy: -110.143 where: short stacking energy: -53.260 Base-Backbone interact. energy: 0.351 local terms energy: -61.482989 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -9.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -155.737406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.737406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.737406 (E_RNA) where: Base-Base interactions energy: -84.595 where: short stacking energy: -44.667 Base-Backbone interact. energy: -0.081 local terms energy: -71.061001 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -88.887933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.887933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.887933 (E_RNA) where: Base-Base interactions energy: -25.455 where: short stacking energy: -25.455 Base-Backbone interact. energy: -0.317 local terms energy: -63.116508 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -84.775798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.775798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.775798 (E_RNA) where: Base-Base interactions energy: -33.450 where: short stacking energy: -28.634 Base-Backbone interact. energy: -0.139 local terms energy: -51.186717 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -86.901563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.901563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.901563 (E_RNA) where: Base-Base interactions energy: -28.149 where: short stacking energy: -28.749 Base-Backbone interact. energy: -0.670 local terms energy: -58.082859 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -87.249639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.249639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.249639 (E_RNA) where: Base-Base interactions energy: -31.775 where: short stacking energy: -21.866 Base-Backbone interact. energy: -0.308 local terms energy: -55.166581 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -0.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -240.840055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.840055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.840055 (E_RNA) where: Base-Base interactions energy: -158.161 where: short stacking energy: -77.195 Base-Backbone interact. energy: -0.002 local terms energy: -82.677223 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -214.875273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.875273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.875273 (E_RNA) where: Base-Base interactions energy: -143.816 where: short stacking energy: -66.479 Base-Backbone interact. energy: -0.049 local terms energy: -71.010121 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -10.891 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -222.612093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.612093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.612093 (E_RNA) where: Base-Base interactions energy: -139.989 where: short stacking energy: -71.225 Base-Backbone interact. energy: -0.002 local terms energy: -82.621076 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -216.132048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.132048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.132048 (E_RNA) where: Base-Base interactions energy: -141.097 where: short stacking energy: -70.688 Base-Backbone interact. energy: -0.016 local terms energy: -75.018490 where: bonds (distance) C4'-P energy: -9.327 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -165.667168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.667168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.667168 (E_RNA) where: Base-Base interactions energy: -104.807 where: short stacking energy: -38.710 Base-Backbone interact. energy: -0.061 local terms energy: -60.799277 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -175.543473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.543473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.543473 (E_RNA) where: Base-Base interactions energy: -114.062 where: short stacking energy: -49.588 Base-Backbone interact. energy: 1.691 local terms energy: -63.171991 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -11.811 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -90.454590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.454590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.454590 (E_RNA) where: Base-Base interactions energy: -36.161 where: short stacking energy: -36.161 Base-Backbone interact. energy: -0.054 local terms energy: -54.240261 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -10.826 flat angles P-C4'-P energy: -10.361 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: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -85.399793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.399793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.399793 (E_RNA) where: Base-Base interactions energy: -22.298 where: short stacking energy: -21.352 Base-Backbone interact. energy: -0.463 local terms energy: -62.638419 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -89.242721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.242721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.242721 (E_RNA) where: Base-Base interactions energy: -34.936 where: short stacking energy: -19.711 Base-Backbone interact. energy: -1.088 local terms energy: -53.218415 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -0.739 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: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -95.881493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.881493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.881493 (E_RNA) where: Base-Base interactions energy: -32.995 where: short stacking energy: -27.440 Base-Backbone interact. energy: -0.180 local terms energy: -62.706772 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -235.723696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.723696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.723696 (E_RNA) where: Base-Base interactions energy: -148.526 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.004 local terms energy: -87.193187 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -225.226594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.226594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.226594 (E_RNA) where: Base-Base interactions energy: -147.260 where: short stacking energy: -74.908 Base-Backbone interact. energy: 1.335 local terms energy: -79.301870 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -19.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -225.879427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.879427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.879427 (E_RNA) where: Base-Base interactions energy: -139.214 where: short stacking energy: -66.200 Base-Backbone interact. energy: -0.055 local terms energy: -86.610716 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -219.060144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.060144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.060144 (E_RNA) where: Base-Base interactions energy: -140.129 where: short stacking energy: -58.531 Base-Backbone interact. energy: -0.303 local terms energy: -78.628369 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -19.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -163.413296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.413296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.413296 (E_RNA) where: Base-Base interactions energy: -101.294 where: short stacking energy: -51.674 Base-Backbone interact. energy: -0.012 local terms energy: -62.107124 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -169.030456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.030456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.030456 (E_RNA) where: Base-Base interactions energy: -104.733 where: short stacking energy: -48.907 Base-Backbone interact. energy: 0.052 local terms energy: -64.349151 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -11.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -90.122550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.122550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.122550 (E_RNA) where: Base-Base interactions energy: -33.226 where: short stacking energy: -24.738 Base-Backbone interact. energy: -0.077 local terms energy: -56.818770 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -91.492286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.492286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.492286 (E_RNA) where: Base-Base interactions energy: -38.994 where: short stacking energy: -38.312 Base-Backbone interact. energy: -0.685 local terms energy: -51.813519 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -2.790 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: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -86.802287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.802287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.802287 (E_RNA) where: Base-Base interactions energy: -34.137 where: short stacking energy: -23.611 Base-Backbone interact. energy: -1.299 local terms energy: -51.365974 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: 1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -81.799884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.799884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.799884 (E_RNA) where: Base-Base interactions energy: -30.706 where: short stacking energy: -30.516 Base-Backbone interact. energy: -0.094 local terms energy: -50.999312 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -239.183320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.183320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.183320 (E_RNA) where: Base-Base interactions energy: -159.713 where: short stacking energy: -74.048 Base-Backbone interact. energy: -0.114 local terms energy: -79.356590 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -227.840883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.840883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.840883 (E_RNA) where: Base-Base interactions energy: -141.823 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.812 local terms energy: -85.206119 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -232.807515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.807515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.807515 (E_RNA) where: Base-Base interactions energy: -145.800 where: short stacking energy: -72.253 Base-Backbone interact. energy: -0.006 local terms energy: -87.001185 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -210.657884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.657884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.657884 (E_RNA) where: Base-Base interactions energy: -136.650 where: short stacking energy: -73.863 Base-Backbone interact. energy: -0.098 local terms energy: -73.909190 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -175.184738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.184738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.184738 (E_RNA) where: Base-Base interactions energy: -103.628 where: short stacking energy: -48.985 Base-Backbone interact. energy: -0.071 local terms energy: -71.485338 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -161.374019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.374019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.374019 (E_RNA) where: Base-Base interactions energy: -100.487 where: short stacking energy: -44.760 Base-Backbone interact. energy: -0.153 local terms energy: -60.734163 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -90.793008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.793008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.793008 (E_RNA) where: Base-Base interactions energy: -29.897 where: short stacking energy: -25.915 Base-Backbone interact. energy: 2.246 local terms energy: -63.142263 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -87.012958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.012958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.012958 (E_RNA) where: Base-Base interactions energy: -39.364 where: short stacking energy: -27.144 Base-Backbone interact. energy: -0.253 local terms energy: -47.395336 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -99.551565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.551565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.551565 (E_RNA) where: Base-Base interactions energy: -42.372 where: short stacking energy: -41.528 Base-Backbone interact. energy: -0.158 local terms energy: -57.021517 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -10.265 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: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -85.107559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.107559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.107559 (E_RNA) where: Base-Base interactions energy: -32.893 where: short stacking energy: -22.659 Base-Backbone interact. energy: -0.358 local terms energy: -51.856661 where: bonds (distance) C4'-P energy: -8.046 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -232.418365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.418365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.418365 (E_RNA) where: Base-Base interactions energy: -152.618 where: short stacking energy: -66.543 Base-Backbone interact. energy: -0.218 local terms energy: -79.582217 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -239.706860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.706860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.706860 (E_RNA) where: Base-Base interactions energy: -154.102 where: short stacking energy: -74.164 Base-Backbone interact. energy: -0.002 local terms energy: -85.602844 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -227.721669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.721669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.721669 (E_RNA) where: Base-Base interactions energy: -148.135 where: short stacking energy: -66.818 Base-Backbone interact. energy: 0.679 local terms energy: -80.265265 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -222.203714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.203714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.203714 (E_RNA) where: Base-Base interactions energy: -142.946 where: short stacking energy: -60.168 Base-Backbone interact. energy: -0.137 local terms energy: -79.121399 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -18.475 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: 81 Temperature: 1.100000 Total energy: -192.768690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.768690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.768690 (E_RNA) where: Base-Base interactions energy: -120.074 where: short stacking energy: -62.507 Base-Backbone interact. energy: -0.174 local terms energy: -72.520860 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -10.851 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: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -174.487518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.487518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.487518 (E_RNA) where: Base-Base interactions energy: -102.549 where: short stacking energy: -59.129 Base-Backbone interact. energy: 0.613 local terms energy: -72.550660 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -92.050529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.050529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.050529 (E_RNA) where: Base-Base interactions energy: -38.158 where: short stacking energy: -38.158 Base-Backbone interact. energy: -0.188 local terms energy: -53.705333 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -10.742 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -3.210 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -100.532000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.532000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.532000 (E_RNA) where: Base-Base interactions energy: -41.224 where: short stacking energy: -41.224 Base-Backbone interact. energy: -0.011 local terms energy: -59.297022 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -88.195560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.195560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.195560 (E_RNA) where: Base-Base interactions energy: -27.991 where: short stacking energy: -26.930 Base-Backbone interact. energy: 0.744 local terms energy: -60.948754 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -75.098236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.098236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.098236 (E_RNA) where: Base-Base interactions energy: -26.972 where: short stacking energy: -24.693 Base-Backbone interact. energy: -0.269 local terms energy: -47.857255 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -8.668 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: 82 Temperature: 0.900000 Total energy: -236.377072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.377072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.377072 (E_RNA) where: Base-Base interactions energy: -152.772 where: short stacking energy: -68.790 Base-Backbone interact. energy: -0.001 local terms energy: -83.604242 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -223.909314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.909314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.909314 (E_RNA) where: Base-Base interactions energy: -137.937 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.009 local terms energy: -85.963432 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -221.647551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.647551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.647551 (E_RNA) where: Base-Base interactions energy: -143.350 where: short stacking energy: -67.194 Base-Backbone interact. energy: -0.131 local terms energy: -78.166572 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -224.398761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.398761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.398761 (E_RNA) where: Base-Base interactions energy: -140.906 where: short stacking energy: -66.671 Base-Backbone interact. energy: -0.027 local terms energy: -83.465397 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -186.912057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.912057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.912057 (E_RNA) where: Base-Base interactions energy: -120.750 where: short stacking energy: -55.171 Base-Backbone interact. energy: -0.070 local terms energy: -66.092557 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -9.219 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -12.406 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: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -182.638572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.638572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.638572 (E_RNA) where: Base-Base interactions energy: -121.811 where: short stacking energy: -44.298 Base-Backbone interact. energy: -0.211 local terms energy: -60.615965 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -132.348080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.348080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.348080 (E_RNA) where: Base-Base interactions energy: -75.128 where: short stacking energy: -34.875 Base-Backbone interact. energy: -1.191 local terms energy: -56.029651 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -5.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -92.325327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.325327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.325327 (E_RNA) where: Base-Base interactions energy: -44.714 where: short stacking energy: -29.381 Base-Backbone interact. energy: -0.318 local terms energy: -47.292848 where: bonds (distance) C4'-P energy: -9.606 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -90.721712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.721712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.721712 (E_RNA) where: Base-Base interactions energy: -37.961 where: short stacking energy: -30.323 Base-Backbone interact. energy: -0.160 local terms energy: -52.601113 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -2.741 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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -75.614849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.614849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.614849 (E_RNA) where: Base-Base interactions energy: -31.201 where: short stacking energy: -28.508 Base-Backbone interact. energy: -0.152 local terms energy: -44.262447 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: 0.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -230.980191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.980191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.980191 (E_RNA) where: Base-Base interactions energy: -150.089 where: short stacking energy: -71.458 Base-Backbone interact. energy: -0.033 local terms energy: -80.858057 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -236.781257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.781257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.781257 (E_RNA) where: Base-Base interactions energy: -152.368 where: short stacking energy: -72.298 Base-Backbone interact. energy: -0.026 local terms energy: -84.386826 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -23.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -214.419621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.419621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.419621 (E_RNA) where: Base-Base interactions energy: -138.233 where: short stacking energy: -54.685 Base-Backbone interact. energy: -0.019 local terms energy: -76.167660 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -216.139108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.139108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.139108 (E_RNA) where: Base-Base interactions energy: -139.945 where: short stacking energy: -59.676 Base-Backbone interact. energy: -0.099 local terms energy: -76.095017 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -177.509722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.509722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.509722 (E_RNA) where: Base-Base interactions energy: -108.211 where: short stacking energy: -56.030 Base-Backbone interact. energy: -0.015 local terms energy: -69.283316 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -160.530823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.530823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.530823 (E_RNA) where: Base-Base interactions energy: -101.568 where: short stacking energy: -46.795 Base-Backbone interact. energy: -0.281 local terms energy: -58.681665 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -7.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -120.251603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.251603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.251603 (E_RNA) where: Base-Base interactions energy: -70.236 where: short stacking energy: -32.383 Base-Backbone interact. energy: -0.285 local terms energy: -49.729681 where: bonds (distance) C4'-P energy: -9.662 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -88.022847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.022847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.022847 (E_RNA) where: Base-Base interactions energy: -34.825 where: short stacking energy: -28.051 Base-Backbone interact. energy: -0.318 local terms energy: -52.880075 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -10.628 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -81.777552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.777552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.777552 (E_RNA) where: Base-Base interactions energy: -33.027 where: short stacking energy: -30.891 Base-Backbone interact. energy: 0.356 local terms energy: -49.106594 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -75.352471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.352471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.352471 (E_RNA) where: Base-Base interactions energy: -29.643 where: short stacking energy: -20.407 Base-Backbone interact. energy: 0.661 local terms energy: -46.370086 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -4.098 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: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -237.949374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.949374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.949374 (E_RNA) where: Base-Base interactions energy: -155.028 where: short stacking energy: -73.964 Base-Backbone interact. energy: -0.016 local terms energy: -82.905184 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -234.273763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.273763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.273763 (E_RNA) where: Base-Base interactions energy: -148.085 where: short stacking energy: -70.853 Base-Backbone interact. energy: -0.012 local terms energy: -86.176796 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -210.676378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.676378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.676378 (E_RNA) where: Base-Base interactions energy: -130.196 where: short stacking energy: -61.293 Base-Backbone interact. energy: -0.325 local terms energy: -80.155520 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -17.770 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: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -213.544379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.544379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.544379 (E_RNA) where: Base-Base interactions energy: -140.658 where: short stacking energy: -67.448 Base-Backbone interact. energy: -0.102 local terms energy: -72.784509 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -191.561196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.561196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.561196 (E_RNA) where: Base-Base interactions energy: -118.591 where: short stacking energy: -55.523 Base-Backbone interact. energy: -0.535 local terms energy: -72.435215 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -11.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -167.059963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.059963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.059963 (E_RNA) where: Base-Base interactions energy: -105.572 where: short stacking energy: -51.523 Base-Backbone interact. energy: -0.175 local terms energy: -61.312524 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -6.018 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: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -87.377156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.377156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.377156 (E_RNA) where: Base-Base interactions energy: -32.573 where: short stacking energy: -23.965 Base-Backbone interact. energy: -0.051 local terms energy: -54.753591 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -11.753 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -93.758981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.758981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.758981 (E_RNA) where: Base-Base interactions energy: -34.168 where: short stacking energy: -32.581 Base-Backbone interact. energy: -0.015 local terms energy: -59.576828 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -90.735902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.735902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.735902 (E_RNA) where: Base-Base interactions energy: -39.366 where: short stacking energy: -21.481 Base-Backbone interact. energy: -1.085 local terms energy: -50.285392 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -10.286 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -81.277210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.277210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.277210 (E_RNA) where: Base-Base interactions energy: -33.244 where: short stacking energy: -25.029 Base-Backbone interact. energy: 0.934 local terms energy: -48.966871 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -0.471 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: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -236.083579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.083579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.083579 (E_RNA) where: Base-Base interactions energy: -151.632 where: short stacking energy: -72.447 Base-Backbone interact. energy: -0.007 local terms energy: -84.444529 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -230.835627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.835627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.835627 (E_RNA) where: Base-Base interactions energy: -152.547 where: short stacking energy: -72.348 Base-Backbone interact. energy: -0.015 local terms energy: -78.273362 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -220.968364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.968364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.968364 (E_RNA) where: Base-Base interactions energy: -140.119 where: short stacking energy: -68.533 Base-Backbone interact. energy: -0.001 local terms energy: -80.848260 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -20.306 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: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -217.505724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.505724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.505724 (E_RNA) where: Base-Base interactions energy: -143.431 where: short stacking energy: -66.829 Base-Backbone interact. energy: -0.005 local terms energy: -74.070174 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -18.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -204.604103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.604103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.604103 (E_RNA) where: Base-Base interactions energy: -132.770 where: short stacking energy: -56.938 Base-Backbone interact. energy: 0.572 local terms energy: -72.405719 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -159.883899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.883899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.883899 (E_RNA) where: Base-Base interactions energy: -94.000 where: short stacking energy: -46.226 Base-Backbone interact. energy: -0.066 local terms energy: -65.817951 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -11.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -97.049694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.049694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.049694 (E_RNA) where: Base-Base interactions energy: -38.487 where: short stacking energy: -32.827 Base-Backbone interact. energy: -0.187 local terms energy: -58.376186 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -8.037 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -88.212899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.212899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.212899 (E_RNA) where: Base-Base interactions energy: -38.644 where: short stacking energy: -22.931 Base-Backbone interact. energy: -0.091 local terms energy: -49.478379 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -4.055 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: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -79.721147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.721147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.721147 (E_RNA) where: Base-Base interactions energy: -28.639 where: short stacking energy: -20.307 Base-Backbone interact. energy: -0.129 local terms energy: -50.953188 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: 1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -84.651321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.651321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.651321 (E_RNA) where: Base-Base interactions energy: -31.502 where: short stacking energy: -23.423 Base-Backbone interact. energy: -0.059 local terms energy: -53.089677 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -4.414 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: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -237.453418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.453418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.453418 (E_RNA) where: Base-Base interactions energy: -148.659 where: short stacking energy: -69.439 Base-Backbone interact. energy: -0.008 local terms energy: -88.785875 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -228.520002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.520002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.520002 (E_RNA) where: Base-Base interactions energy: -151.035 where: short stacking energy: -70.903 Base-Backbone interact. energy: -0.136 local terms energy: -77.348779 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -222.111551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.111551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.111551 (E_RNA) where: Base-Base interactions energy: -143.472 where: short stacking energy: -70.249 Base-Backbone interact. energy: -0.084 local terms energy: -78.556202 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -20.863 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -203.726104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726104 (E_RNA) where: Base-Base interactions energy: -127.378 where: short stacking energy: -65.851 Base-Backbone interact. energy: -0.003 local terms energy: -76.345299 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -9.328 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: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -168.678771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.678771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.678771 (E_RNA) where: Base-Base interactions energy: -105.451 where: short stacking energy: -59.357 Base-Backbone interact. energy: -0.171 local terms energy: -63.056669 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -8.355 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: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -198.985600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.985600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.985600 (E_RNA) where: Base-Base interactions energy: -128.999 where: short stacking energy: -48.181 Base-Backbone interact. energy: -0.525 local terms energy: -69.461854 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -124.455620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.455620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.455620 (E_RNA) where: Base-Base interactions energy: -71.340 where: short stacking energy: -29.182 Base-Backbone interact. energy: -0.235 local terms energy: -52.880818 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -1.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -106.670438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.670438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.670438 (E_RNA) where: Base-Base interactions energy: -51.999 where: short stacking energy: -24.674 Base-Backbone interact. energy: -0.998 local terms energy: -53.672924 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -86.004000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.004000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.004000 (E_RNA) where: Base-Base interactions energy: -27.653 where: short stacking energy: -24.879 Base-Backbone interact. energy: -0.172 local terms energy: -58.178636 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -11.688 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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -80.460151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.460151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.460151 (E_RNA) where: Base-Base interactions energy: -24.527 where: short stacking energy: -24.481 Base-Backbone interact. energy: -0.184 local terms energy: -55.749139 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -0.577 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: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -241.741876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.741876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.741876 (E_RNA) where: Base-Base interactions energy: -155.634 where: short stacking energy: -81.814 Base-Backbone interact. energy: -0.006 local terms energy: -86.102138 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -231.757613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.757613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.757613 (E_RNA) where: Base-Base interactions energy: -145.306 where: short stacking energy: -69.515 Base-Backbone interact. energy: 1.162 local terms energy: -87.614169 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -223.420970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.420970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.420970 (E_RNA) where: Base-Base interactions energy: -142.652 where: short stacking energy: -68.389 Base-Backbone interact. energy: -0.016 local terms energy: -80.752957 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -213.305707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.305707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.305707 (E_RNA) where: Base-Base interactions energy: -135.465 where: short stacking energy: -65.867 Base-Backbone interact. energy: -0.003 local terms energy: -77.836913 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -12.462 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: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -183.196612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.196612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.196612 (E_RNA) where: Base-Base interactions energy: -107.071 where: short stacking energy: -54.007 Base-Backbone interact. energy: -0.048 local terms energy: -76.078443 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -164.247221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.247221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.247221 (E_RNA) where: Base-Base interactions energy: -101.853 where: short stacking energy: -48.821 Base-Backbone interact. energy: -0.187 local terms energy: -62.207165 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -7.176 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: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -93.583485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.583485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.583485 (E_RNA) where: Base-Base interactions energy: -41.393 where: short stacking energy: -37.822 Base-Backbone interact. energy: -0.350 local terms energy: -51.840409 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -89.279871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.279871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.279871 (E_RNA) where: Base-Base interactions energy: -30.523 where: short stacking energy: -30.523 Base-Backbone interact. energy: 0.675 local terms energy: -59.432543 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -72.808932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.808932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.808932 (E_RNA) where: Base-Base interactions energy: -22.818 where: short stacking energy: -22.818 Base-Backbone interact. energy: 3.135 local terms energy: -53.125682 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -82.728236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.728236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.728236 (E_RNA) where: Base-Base interactions energy: -29.154 where: short stacking energy: -17.910 Base-Backbone interact. energy: 0.286 local terms energy: -53.860429 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -8.532 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: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -244.388897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.388897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.388897 (E_RNA) where: Base-Base interactions energy: -162.632 where: short stacking energy: -83.367 Base-Backbone interact. energy: -0.005 local terms energy: -81.752123 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -25.159 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: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -231.775612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.775612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.775612 (E_RNA) where: Base-Base interactions energy: -144.045 where: short stacking energy: -70.697 Base-Backbone interact. energy: -0.125 local terms energy: -87.606306 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -21.811 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -224.423524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.423524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.423524 (E_RNA) where: Base-Base interactions energy: -152.406 where: short stacking energy: -75.584 Base-Backbone interact. energy: -0.011 local terms energy: -72.006911 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -220.437042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.437042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.437042 (E_RNA) where: Base-Base interactions energy: -143.728 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.006 local terms energy: -76.702965 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -18.884 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: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -186.600142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.600142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.600142 (E_RNA) where: Base-Base interactions energy: -113.257 where: short stacking energy: -62.682 Base-Backbone interact. energy: -0.002 local terms energy: -73.340738 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -170.834990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.834990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.834990 (E_RNA) where: Base-Base interactions energy: -102.762 where: short stacking energy: -43.227 Base-Backbone interact. energy: -0.051 local terms energy: -68.022539 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -100.410758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.410758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.410758 (E_RNA) where: Base-Base interactions energy: -44.182 where: short stacking energy: -29.423 Base-Backbone interact. energy: -0.368 local terms energy: -55.860105 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -2.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -142.278433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.278433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.278433 (E_RNA) where: Base-Base interactions energy: -89.469 where: short stacking energy: -39.853 Base-Backbone interact. energy: -0.016 local terms energy: -52.793393 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -81.479974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.479974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.479974 (E_RNA) where: Base-Base interactions energy: -39.324 where: short stacking energy: -22.684 Base-Backbone interact. energy: 0.358 local terms energy: -42.514631 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -81.233230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.233230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.233230 (E_RNA) where: Base-Base interactions energy: -24.782 where: short stacking energy: -24.782 Base-Backbone interact. energy: 0.347 local terms energy: -56.798005 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -8.388 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -236.708080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.708080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.708080 (E_RNA) where: Base-Base interactions energy: -155.372 where: short stacking energy: -64.922 Base-Backbone interact. energy: -0.157 local terms energy: -81.179031 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -221.640769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.640769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.640769 (E_RNA) where: Base-Base interactions energy: -139.284 where: short stacking energy: -63.669 Base-Backbone interact. energy: -0.016 local terms energy: -82.340786 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -20.769 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: 89 Temperature: 1.000000 Total energy: -223.688065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.688065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.688065 (E_RNA) where: Base-Base interactions energy: -144.914 where: short stacking energy: -69.978 Base-Backbone interact. energy: 0.383 local terms energy: -79.156833 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -23.050 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: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -216.627617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.627617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.627617 (E_RNA) where: Base-Base interactions energy: -141.211 where: short stacking energy: -71.528 Base-Backbone interact. energy: -0.001 local terms energy: -75.416029 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -4.335 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: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -172.249364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.249364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.249364 (E_RNA) where: Base-Base interactions energy: -98.645 where: short stacking energy: -40.926 Base-Backbone interact. energy: -0.262 local terms energy: -73.342584 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -10.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -178.443720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.443720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.443720 (E_RNA) where: Base-Base interactions energy: -115.636 where: short stacking energy: -52.299 Base-Backbone interact. energy: -0.019 local terms energy: -62.788448 where: bonds (distance) C4'-P energy: -9.653 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -97.454568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.454568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.454568 (E_RNA) where: Base-Base interactions energy: -45.794 where: short stacking energy: -38.366 Base-Backbone interact. energy: -0.072 local terms energy: -51.587907 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -144.202521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.202521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.202521 (E_RNA) where: Base-Base interactions energy: -85.449 where: short stacking energy: -41.668 Base-Backbone interact. energy: -0.127 local terms energy: -58.626693 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -9.462 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -9.713 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: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -93.918382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.918382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.918382 (E_RNA) where: Base-Base interactions energy: -38.927 where: short stacking energy: -29.698 Base-Backbone interact. energy: 0.867 local terms energy: -55.859153 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -80.608667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.608667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.608667 (E_RNA) where: Base-Base interactions energy: -25.758 where: short stacking energy: -25.098 Base-Backbone interact. energy: -0.132 local terms energy: -54.718001 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: 0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -223.068927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.068927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.068927 (E_RNA) where: Base-Base interactions energy: -142.014 where: short stacking energy: -71.091 Base-Backbone interact. energy: -0.071 local terms energy: -80.984047 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -225.218757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.218757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.218757 (E_RNA) where: Base-Base interactions energy: -143.381 where: short stacking energy: -67.275 Base-Backbone interact. energy: -0.007 local terms energy: -81.830697 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -228.814673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.814673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.814673 (E_RNA) where: Base-Base interactions energy: -148.254 where: short stacking energy: -70.051 Base-Backbone interact. energy: -0.200 local terms energy: -80.361174 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -9.601 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: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -216.611039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.611039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.611039 (E_RNA) where: Base-Base interactions energy: -135.450 where: short stacking energy: -69.233 Base-Backbone interact. energy: -0.104 local terms energy: -81.057331 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -199.892011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.892011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.892011 (E_RNA) where: Base-Base interactions energy: -126.914 where: short stacking energy: -61.471 Base-Backbone interact. energy: -0.218 local terms energy: -72.760447 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -14.112 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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -190.940242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.940242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.940242 (E_RNA) where: Base-Base interactions energy: -133.571 where: short stacking energy: -63.809 Base-Backbone interact. energy: -0.167 local terms energy: -57.202408 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -8.636 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -9.542 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: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -160.876742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.876742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.876742 (E_RNA) where: Base-Base interactions energy: -93.349 where: short stacking energy: -41.183 Base-Backbone interact. energy: -0.021 local terms energy: -67.507058 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -6.872 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: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -88.051960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.051960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.051960 (E_RNA) where: Base-Base interactions energy: -33.741 where: short stacking energy: -26.015 Base-Backbone interact. energy: -0.156 local terms energy: -54.154559 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -80.736085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.736085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.736085 (E_RNA) where: Base-Base interactions energy: -24.745 where: short stacking energy: -24.745 Base-Backbone interact. energy: -0.160 local terms energy: -55.831194 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -1.741 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: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -88.155639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.155639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.155639 (E_RNA) where: Base-Base interactions energy: -31.370 where: short stacking energy: -25.354 Base-Backbone interact. energy: -0.044 local terms energy: -56.742226 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -227.620187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.620187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.620187 (E_RNA) where: Base-Base interactions energy: -145.039 where: short stacking energy: -69.464 Base-Backbone interact. energy: -0.542 local terms energy: -82.039630 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -24.315 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: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -238.854581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.854581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.854581 (E_RNA) where: Base-Base interactions energy: -160.289 where: short stacking energy: -76.106 Base-Backbone interact. energy: -0.008 local terms energy: -78.557613 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -220.567376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.567376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.567376 (E_RNA) where: Base-Base interactions energy: -145.100 where: short stacking energy: -62.562 Base-Backbone interact. energy: -0.257 local terms energy: -75.210070 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -18.053 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: 91 Temperature: 1.050000 Total energy: -217.729012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.729012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.729012 (E_RNA) where: Base-Base interactions energy: -136.647 where: short stacking energy: -55.423 Base-Backbone interact. energy: 0.273 local terms energy: -81.354789 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -207.277071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.277071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.277071 (E_RNA) where: Base-Base interactions energy: -136.201 where: short stacking energy: -65.012 Base-Backbone interact. energy: 0.592 local terms energy: -71.668495 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -170.897304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.897304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.897304 (E_RNA) where: Base-Base interactions energy: -104.024 where: short stacking energy: -39.824 Base-Backbone interact. energy: -0.309 local terms energy: -66.564245 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -9.329 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -157.091458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.091458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.091458 (E_RNA) where: Base-Base interactions energy: -95.986 where: short stacking energy: -48.523 Base-Backbone interact. energy: 1.920 local terms energy: -63.025612 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -90.308182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.308182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.308182 (E_RNA) where: Base-Base interactions energy: -30.963 where: short stacking energy: -30.963 Base-Backbone interact. energy: -0.234 local terms energy: -59.111614 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -86.311131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.311131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.311131 (E_RNA) where: Base-Base interactions energy: -37.211 where: short stacking energy: -27.771 Base-Backbone interact. energy: -0.103 local terms energy: -48.997379 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -6.897 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -76.719235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.719235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.719235 (E_RNA) where: Base-Base interactions energy: -21.446 where: short stacking energy: -13.033 Base-Backbone interact. energy: -0.047 local terms energy: -55.226552 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -246.099563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.099563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.099563 (E_RNA) where: Base-Base interactions energy: -156.905 where: short stacking energy: -75.617 Base-Backbone interact. energy: -0.008 local terms energy: -89.187099 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -220.227879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.227879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.227879 (E_RNA) where: Base-Base interactions energy: -135.827 where: short stacking energy: -66.946 Base-Backbone interact. energy: -0.009 local terms energy: -84.392105 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -229.031820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.031820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.031820 (E_RNA) where: Base-Base interactions energy: -151.360 where: short stacking energy: -73.537 Base-Backbone interact. energy: -0.030 local terms energy: -77.642409 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -216.395829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.395829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.395829 (E_RNA) where: Base-Base interactions energy: -133.897 where: short stacking energy: -59.416 Base-Backbone interact. energy: -0.084 local terms energy: -82.414523 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -181.181514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.181514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.181514 (E_RNA) where: Base-Base interactions energy: -109.406 where: short stacking energy: -40.609 Base-Backbone interact. energy: 0.282 local terms energy: -72.058129 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -11.107 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: 92 Temperature: 1.150000 Total energy: -184.257303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.257303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.257303 (E_RNA) where: Base-Base interactions energy: -108.059 where: short stacking energy: -51.634 Base-Backbone interact. energy: -0.080 local terms energy: -76.119156 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -105.271578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.271578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.271578 (E_RNA) where: Base-Base interactions energy: -55.714 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.025 local terms energy: -49.532685 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -168.765424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.765424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.765424 (E_RNA) where: Base-Base interactions energy: -104.259 where: short stacking energy: -51.573 Base-Backbone interact. energy: -0.293 local terms energy: -64.213986 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -86.612686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.612686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.612686 (E_RNA) where: Base-Base interactions energy: -31.619 where: short stacking energy: -31.535 Base-Backbone interact. energy: -0.015 local terms energy: -54.978738 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -100.231934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.231934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.231934 (E_RNA) where: Base-Base interactions energy: -52.265 where: short stacking energy: -38.675 Base-Backbone interact. energy: -0.124 local terms energy: -47.843314 where: bonds (distance) C4'-P energy: -8.096 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -5.449 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: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -233.469837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.469837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.469837 (E_RNA) where: Base-Base interactions energy: -143.190 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.007 local terms energy: -90.273669 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -22.421 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: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -223.875601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.875601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.875601 (E_RNA) where: Base-Base interactions energy: -141.614 where: short stacking energy: -62.790 Base-Backbone interact. energy: -0.021 local terms energy: -82.240916 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -21.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -214.104851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.104851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.104851 (E_RNA) where: Base-Base interactions energy: -141.232 where: short stacking energy: -67.579 Base-Backbone interact. energy: -0.001 local terms energy: -72.871095 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -194.941032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.941032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.941032 (E_RNA) where: Base-Base interactions energy: -123.732 where: short stacking energy: -51.947 Base-Backbone interact. energy: 1.092 local terms energy: -72.301713 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -12.836 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -181.687471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.687471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.687471 (E_RNA) where: Base-Base interactions energy: -122.288 where: short stacking energy: -58.348 Base-Backbone interact. energy: -0.993 local terms energy: -58.406937 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -5.015 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: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -162.979722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.979722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.979722 (E_RNA) where: Base-Base interactions energy: -103.275 where: short stacking energy: -39.720 Base-Backbone interact. energy: 1.736 local terms energy: -61.440119 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -7.334 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: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -103.965287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.965287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.965287 (E_RNA) where: Base-Base interactions energy: -33.387 where: short stacking energy: -30.482 Base-Backbone interact. energy: -0.050 local terms energy: -70.528164 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -8.422 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -163.342827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.342827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.342827 (E_RNA) where: Base-Base interactions energy: -109.039 where: short stacking energy: -49.138 Base-Backbone interact. energy: 0.830 local terms energy: -55.133808 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -5.145 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: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -80.601927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.601927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.601927 (E_RNA) where: Base-Base interactions energy: -28.808 where: short stacking energy: -24.035 Base-Backbone interact. energy: -0.102 local terms energy: -51.692673 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -7.530 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: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -79.458577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.458577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.458577 (E_RNA) where: Base-Base interactions energy: -28.060 where: short stacking energy: -27.661 Base-Backbone interact. energy: -0.030 local terms energy: -51.368036 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -4.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -244.340218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.340218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.340218 (E_RNA) where: Base-Base interactions energy: -151.933 where: short stacking energy: -74.509 Base-Backbone interact. energy: -0.003 local terms energy: -92.405043 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -23.664 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: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -224.929085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.929085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.929085 (E_RNA) where: Base-Base interactions energy: -143.404 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.002 local terms energy: -81.523352 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -223.314215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.314215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.314215 (E_RNA) where: Base-Base interactions energy: -136.551 where: short stacking energy: -65.804 Base-Backbone interact. energy: -0.095 local terms energy: -86.668310 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -200.811783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.811783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.811783 (E_RNA) where: Base-Base interactions energy: -126.356 where: short stacking energy: -60.068 Base-Backbone interact. energy: -0.090 local terms energy: -74.365536 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -178.942400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.942400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.942400 (E_RNA) where: Base-Base interactions energy: -106.153 where: short stacking energy: -50.482 Base-Backbone interact. energy: -0.313 local terms energy: -72.476809 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -13.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -173.615818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.615818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.615818 (E_RNA) where: Base-Base interactions energy: -106.931 where: short stacking energy: -47.549 Base-Backbone interact. energy: -0.319 local terms energy: -66.366069 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -166.600657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.600657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.600657 (E_RNA) where: Base-Base interactions energy: -109.611 where: short stacking energy: -45.487 Base-Backbone interact. energy: -0.520 local terms energy: -56.470186 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -86.866863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.866863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.866863 (E_RNA) where: Base-Base interactions energy: -31.365 where: short stacking energy: -29.021 Base-Backbone interact. energy: 1.039 local terms energy: -56.541040 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -84.662243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.662243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.662243 (E_RNA) where: Base-Base interactions energy: -27.235 where: short stacking energy: -23.378 Base-Backbone interact. energy: -0.167 local terms energy: -57.260173 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -82.516105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.516105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.516105 (E_RNA) where: Base-Base interactions energy: -28.040 where: short stacking energy: -18.974 Base-Backbone interact. energy: -0.202 local terms energy: -54.274256 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -1.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -238.981406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.981406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.981406 (E_RNA) where: Base-Base interactions energy: -149.359 where: short stacking energy: -74.723 Base-Backbone interact. energy: -0.016 local terms energy: -89.606015 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -22.518 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: 95 Temperature: 0.950000 Total energy: -236.738295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.738295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.738295 (E_RNA) where: Base-Base interactions energy: -149.123 where: short stacking energy: -78.239 Base-Backbone interact. energy: -0.012 local terms energy: -87.603279 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -218.425171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.425171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.425171 (E_RNA) where: Base-Base interactions energy: -137.088 where: short stacking energy: -59.146 Base-Backbone interact. energy: -0.417 local terms energy: -80.920119 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -204.205418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.205418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.205418 (E_RNA) where: Base-Base interactions energy: -134.704 where: short stacking energy: -62.303 Base-Backbone interact. energy: 1.029 local terms energy: -70.530753 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -192.132897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.132897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.132897 (E_RNA) where: Base-Base interactions energy: -123.782 where: short stacking energy: -54.586 Base-Backbone interact. energy: -0.250 local terms energy: -68.100550 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -7.035 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: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -167.787612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.787612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.787612 (E_RNA) where: Base-Base interactions energy: -94.137 where: short stacking energy: -45.821 Base-Backbone interact. energy: -0.107 local terms energy: -73.543979 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -12.044 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: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -184.961556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.961556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.961556 (E_RNA) where: Base-Base interactions energy: -120.680 where: short stacking energy: -55.169 Base-Backbone interact. energy: -0.070 local terms energy: -64.211096 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -97.197438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.197438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.197438 (E_RNA) where: Base-Base interactions energy: -40.255 where: short stacking energy: -28.052 Base-Backbone interact. energy: 0.894 local terms energy: -57.836154 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -3.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -102.002178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.002178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.002178 (E_RNA) where: Base-Base interactions energy: -42.217 where: short stacking energy: -29.665 Base-Backbone interact. energy: -0.051 local terms energy: -59.733733 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -6.772 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: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -79.275941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.275941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.275941 (E_RNA) where: Base-Base interactions energy: -22.764 where: short stacking energy: -21.534 Base-Backbone interact. energy: -0.195 local terms energy: -56.317236 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -243.589636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.589636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.589636 (E_RNA) where: Base-Base interactions energy: -153.583 where: short stacking energy: -72.015 Base-Backbone interact. energy: -0.007 local terms energy: -89.999640 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -229.918594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.918594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.918594 (E_RNA) where: Base-Base interactions energy: -149.923 where: short stacking energy: -76.050 Base-Backbone interact. energy: -0.220 local terms energy: -79.775272 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -23.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -211.892763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.892763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.892763 (E_RNA) where: Base-Base interactions energy: -133.149 where: short stacking energy: -61.583 Base-Backbone interact. energy: -0.001 local terms energy: -78.742039 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -202.101950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.101950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.101950 (E_RNA) where: Base-Base interactions energy: -124.861 where: short stacking energy: -54.927 Base-Backbone interact. energy: -0.273 local terms energy: -76.967770 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -18.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -218.180709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.180709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.180709 (E_RNA) where: Base-Base interactions energy: -143.704 where: short stacking energy: -66.465 Base-Backbone interact. energy: 0.011 local terms energy: -74.487019 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -169.851353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.851353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.851353 (E_RNA) where: Base-Base interactions energy: -108.407 where: short stacking energy: -46.920 Base-Backbone interact. energy: -0.232 local terms energy: -61.212326 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -11.549 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -10.229 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -180.783408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.783408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.783408 (E_RNA) where: Base-Base interactions energy: -115.385 where: short stacking energy: -46.778 Base-Backbone interact. energy: -0.773 local terms energy: -64.625011 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -99.620181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.620181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.620181 (E_RNA) where: Base-Base interactions energy: -41.902 where: short stacking energy: -37.463 Base-Backbone interact. energy: 0.759 local terms energy: -58.476243 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -87.429487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.429487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.429487 (E_RNA) where: Base-Base interactions energy: -31.855 where: short stacking energy: -31.533 Base-Backbone interact. energy: -0.298 local terms energy: -55.276743 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -92.437003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.437003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.437003 (E_RNA) where: Base-Base interactions energy: -30.486 where: short stacking energy: -29.582 Base-Backbone interact. energy: -0.344 local terms energy: -61.606836 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -2.157 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: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -239.888590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.888590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.888590 (E_RNA) where: Base-Base interactions energy: -152.791 where: short stacking energy: -76.849 Base-Backbone interact. energy: -0.000 local terms energy: -87.097601 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -226.954953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.954953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.954953 (E_RNA) where: Base-Base interactions energy: -152.561 where: short stacking energy: -65.491 Base-Backbone interact. energy: -0.292 local terms energy: -74.101360 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -2.917 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -225.951906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.951906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.951906 (E_RNA) where: Base-Base interactions energy: -151.226 where: short stacking energy: -65.333 Base-Backbone interact. energy: -0.006 local terms energy: -74.719719 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -221.099521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.099521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.099521 (E_RNA) where: Base-Base interactions energy: -138.389 where: short stacking energy: -64.527 Base-Backbone interact. energy: -0.103 local terms energy: -82.607602 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -204.886173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.886173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.886173 (E_RNA) where: Base-Base interactions energy: -132.102 where: short stacking energy: -69.511 Base-Backbone interact. energy: -0.002 local terms energy: -72.782192 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -23.050 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: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -200.866932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.866932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.866932 (E_RNA) where: Base-Base interactions energy: -125.230 where: short stacking energy: -55.556 Base-Backbone interact. energy: 0.415 local terms energy: -76.052652 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -21.230 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -151.367735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.367735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.367735 (E_RNA) where: Base-Base interactions energy: -79.644 where: short stacking energy: -39.747 Base-Backbone interact. energy: 0.076 local terms energy: -71.799796 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -96.809857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.809857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.809857 (E_RNA) where: Base-Base interactions energy: -34.982 where: short stacking energy: -34.982 Base-Backbone interact. energy: -0.008 local terms energy: -61.820375 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -12.345 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: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -83.815711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.815711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.815711 (E_RNA) where: Base-Base interactions energy: -23.895 where: short stacking energy: -23.322 Base-Backbone interact. energy: 0.496 local terms energy: -60.416908 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -2.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -85.276242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.276242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.276242 (E_RNA) where: Base-Base interactions energy: -30.531 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.365 local terms energy: -54.379876 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -4.175 tors. eta vs tors. theta energy: -0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -239.681430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.681430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.681430 (E_RNA) where: Base-Base interactions energy: -162.595 where: short stacking energy: -77.822 Base-Backbone interact. energy: -0.001 local terms energy: -77.084476 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -215.030325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.030325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.030325 (E_RNA) where: Base-Base interactions energy: -141.931 where: short stacking energy: -62.940 Base-Backbone interact. energy: -0.111 local terms energy: -72.988474 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -226.157278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.157278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.157278 (E_RNA) where: Base-Base interactions energy: -143.054 where: short stacking energy: -65.000 Base-Backbone interact. energy: -0.088 local terms energy: -83.015884 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -227.834601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.834601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.834601 (E_RNA) where: Base-Base interactions energy: -141.025 where: short stacking energy: -63.376 Base-Backbone interact. energy: -0.054 local terms energy: -86.755604 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -24.653 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: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -184.351695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.351695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.351695 (E_RNA) where: Base-Base interactions energy: -114.348 where: short stacking energy: -45.857 Base-Backbone interact. energy: -0.137 local terms energy: -69.866899 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -9.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -165.270208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.270208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.270208 (E_RNA) where: Base-Base interactions energy: -100.227 where: short stacking energy: -47.717 Base-Backbone interact. energy: -0.153 local terms energy: -64.889483 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -155.915623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.915623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.915623 (E_RNA) where: Base-Base interactions energy: -94.690 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.127 local terms energy: -61.098835 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -87.328844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.328844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.328844 (E_RNA) where: Base-Base interactions energy: -31.058 where: short stacking energy: -31.058 Base-Backbone interact. energy: 0.080 local terms energy: -56.350582 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -8.567 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -86.036652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.036652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.036652 (E_RNA) where: Base-Base interactions energy: -37.384 where: short stacking energy: -30.381 Base-Backbone interact. energy: 2.552 local terms energy: -51.203845 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -83.233199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.233199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.233199 (E_RNA) where: Base-Base interactions energy: -30.962 where: short stacking energy: -22.822 Base-Backbone interact. energy: 0.167 local terms energy: -52.438049 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -1.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -233.878084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.878084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.878084 (E_RNA) where: Base-Base interactions energy: -153.327 where: short stacking energy: -70.495 Base-Backbone interact. energy: -0.009 local terms energy: -80.542126 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -217.907036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.907036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.907036 (E_RNA) where: Base-Base interactions energy: -141.976 where: short stacking energy: -65.343 Base-Backbone interact. energy: -0.127 local terms energy: -75.804853 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -211.812539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.812539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.812539 (E_RNA) where: Base-Base interactions energy: -130.712 where: short stacking energy: -59.286 Base-Backbone interact. energy: 1.434 local terms energy: -82.534792 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -217.732332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.732332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.732332 (E_RNA) where: Base-Base interactions energy: -139.942 where: short stacking energy: -62.759 Base-Backbone interact. energy: -0.104 local terms energy: -77.686718 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -212.837371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.837371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.837371 (E_RNA) where: Base-Base interactions energy: -138.150 where: short stacking energy: -71.558 Base-Backbone interact. energy: -0.785 local terms energy: -73.902220 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -175.250570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.250570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.250570 (E_RNA) where: Base-Base interactions energy: -106.729 where: short stacking energy: -49.931 Base-Backbone interact. energy: -0.173 local terms energy: -68.348334 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -8.924 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: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -151.245460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.245460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.245460 (E_RNA) where: Base-Base interactions energy: -82.723 where: short stacking energy: -45.461 Base-Backbone interact. energy: -0.422 local terms energy: -68.100331 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -10.088 flat angles P-C4'-P energy: -14.422 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: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -105.229878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.229878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.229878 (E_RNA) where: Base-Base interactions energy: -54.386 where: short stacking energy: -23.873 Base-Backbone interact. energy: -0.065 local terms energy: -50.778636 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: 1.972 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: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -79.449095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.449095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.449095 (E_RNA) where: Base-Base interactions energy: -26.465 where: short stacking energy: -21.852 Base-Backbone interact. energy: -0.122 local terms energy: -52.862169 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -85.048357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.048357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.048357 (E_RNA) where: Base-Base interactions energy: -38.153 where: short stacking energy: -24.520 Base-Backbone interact. energy: -0.217 local terms energy: -46.678142 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -1.483 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -226.828873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.828873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.828873 (E_RNA) where: Base-Base interactions energy: -143.133 where: short stacking energy: -71.312 Base-Backbone interact. energy: -0.102 local terms energy: -83.593630 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -23.045 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -233.039107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.039107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.039107 (E_RNA) where: Base-Base interactions energy: -147.504 where: short stacking energy: -59.190 Base-Backbone interact. energy: -0.010 local terms energy: -85.525085 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -220.852506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.852506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.852506 (E_RNA) where: Base-Base interactions energy: -140.010 where: short stacking energy: -65.019 Base-Backbone interact. energy: 0.025 local terms energy: -80.867292 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -21.311 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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -225.260726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.260726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.260726 (E_RNA) where: Base-Base interactions energy: -147.121 where: short stacking energy: -70.023 Base-Backbone interact. energy: -0.031 local terms energy: -78.108967 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -173.275636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.275636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.275636 (E_RNA) where: Base-Base interactions energy: -99.160 where: short stacking energy: -56.320 Base-Backbone interact. energy: -0.024 local terms energy: -74.091334 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -14.597 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: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -214.476202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.476202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.476202 (E_RNA) where: Base-Base interactions energy: -137.093 where: short stacking energy: -65.661 Base-Backbone interact. energy: -0.022 local terms energy: -77.360316 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -12.818 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: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -157.753099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.753099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.753099 (E_RNA) where: Base-Base interactions energy: -91.768 where: short stacking energy: -49.462 Base-Backbone interact. energy: -0.043 local terms energy: -65.942453 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -8.774 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: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -162.909060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.909060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.909060 (E_RNA) where: Base-Base interactions energy: -103.284 where: short stacking energy: -52.108 Base-Backbone interact. energy: -0.154 local terms energy: -59.470577 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -11.189 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: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -85.476731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.476731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.476731 (E_RNA) where: Base-Base interactions energy: -30.171 where: short stacking energy: -27.561 Base-Backbone interact. energy: -0.107 local terms energy: -55.198409 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -88.652303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.652303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.652303 (E_RNA) where: Base-Base interactions energy: -37.066 where: short stacking energy: -24.551 Base-Backbone interact. energy: -0.074 local terms energy: -51.512077 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: 0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -235.483874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.483874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.483874 (E_RNA) where: Base-Base interactions energy: -145.717 where: short stacking energy: -71.850 Base-Backbone interact. energy: -0.020 local terms energy: -89.746478 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -23.773 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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -221.193261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.193261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.193261 (E_RNA) where: Base-Base interactions energy: -143.511 where: short stacking energy: -70.252 Base-Backbone interact. energy: -0.008 local terms energy: -77.673686 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -22.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -225.293840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.293840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.293840 (E_RNA) where: Base-Base interactions energy: -148.795 where: short stacking energy: -69.765 Base-Backbone interact. energy: -0.072 local terms energy: -76.427144 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -20.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -223.748071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.748071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.748071 (E_RNA) where: Base-Base interactions energy: -146.375 where: short stacking energy: -70.989 Base-Backbone interact. energy: -0.077 local terms energy: -77.296918 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -19.372 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: 101 Temperature: 1.100000 Total energy: -188.033052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.033052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.033052 (E_RNA) where: Base-Base interactions energy: -113.562 where: short stacking energy: -59.810 Base-Backbone interact. energy: -1.480 local terms energy: -72.991673 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -6.036 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: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -199.560397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.560397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.560397 (E_RNA) where: Base-Base interactions energy: -127.319 where: short stacking energy: -60.567 Base-Backbone interact. energy: -0.073 local terms energy: -72.168300 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -11.057 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -22.574 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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -166.567716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.567716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.567716 (E_RNA) where: Base-Base interactions energy: -100.119 where: short stacking energy: -61.389 Base-Backbone interact. energy: -0.016 local terms energy: -66.433188 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -7.821 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: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -157.171277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.171277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.171277 (E_RNA) where: Base-Base interactions energy: -95.957 where: short stacking energy: -38.696 Base-Backbone interact. energy: -0.281 local terms energy: -60.933222 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -7.364 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: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -74.148944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.148944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.148944 (E_RNA) where: Base-Base interactions energy: -26.348 where: short stacking energy: -22.392 Base-Backbone interact. energy: -1.072 local terms energy: -46.729126 where: bonds (distance) C4'-P energy: -9.873 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -10.584 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -73.259135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.259135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.259135 (E_RNA) where: Base-Base interactions energy: -27.739 where: short stacking energy: -19.063 Base-Backbone interact. energy: -0.253 local terms energy: -45.267308 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -6.201 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: 4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -229.410847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.410847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.410847 (E_RNA) where: Base-Base interactions energy: -145.540 where: short stacking energy: -63.498 Base-Backbone interact. energy: 0.018 local terms energy: -83.888453 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -199.522371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.522371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.522371 (E_RNA) where: Base-Base interactions energy: -129.625 where: short stacking energy: -66.972 Base-Backbone interact. energy: -0.156 local terms energy: -69.740971 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -12.736 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: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -226.346955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.346955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.346955 (E_RNA) where: Base-Base interactions energy: -146.866 where: short stacking energy: -71.550 Base-Backbone interact. energy: -0.254 local terms energy: -79.226997 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -21.384 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: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -215.112626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.112626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.112626 (E_RNA) where: Base-Base interactions energy: -139.790 where: short stacking energy: -60.694 Base-Backbone interact. energy: -0.009 local terms energy: -75.314170 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -190.024415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.024415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.024415 (E_RNA) where: Base-Base interactions energy: -120.365 where: short stacking energy: -57.267 Base-Backbone interact. energy: -0.027 local terms energy: -69.632503 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -16.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -192.947231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.947231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.947231 (E_RNA) where: Base-Base interactions energy: -123.261 where: short stacking energy: -60.639 Base-Backbone interact. energy: -0.078 local terms energy: -69.608647 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -141.717399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.717399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.717399 (E_RNA) where: Base-Base interactions energy: -79.950 where: short stacking energy: -44.784 Base-Backbone interact. energy: 1.406 local terms energy: -63.173130 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -157.369821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.369821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.369821 (E_RNA) where: Base-Base interactions energy: -103.499 where: short stacking energy: -49.125 Base-Backbone interact. energy: -0.314 local terms energy: -53.555979 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -2.560 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -82.275247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.275247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.275247 (E_RNA) where: Base-Base interactions energy: -27.862 where: short stacking energy: -27.862 Base-Backbone interact. energy: -0.470 local terms energy: -53.943245 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -76.065289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.065289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.065289 (E_RNA) where: Base-Base interactions energy: -28.128 where: short stacking energy: -26.637 Base-Backbone interact. energy: -0.103 local terms energy: -47.833905 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -3.741 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -231.826032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.826032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.826032 (E_RNA) where: Base-Base interactions energy: -150.745 where: short stacking energy: -68.931 Base-Backbone interact. energy: -0.090 local terms energy: -80.991081 where: bonds (distance) C4'-P energy: -8.538 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -233.956970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.956970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.956970 (E_RNA) where: Base-Base interactions energy: -154.097 where: short stacking energy: -74.722 Base-Backbone interact. energy: -0.096 local terms energy: -79.763309 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -213.309411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.309411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.309411 (E_RNA) where: Base-Base interactions energy: -135.063 where: short stacking energy: -60.824 Base-Backbone interact. energy: -0.099 local terms energy: -78.147354 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -19.560 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: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -192.785862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.785862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.785862 (E_RNA) where: Base-Base interactions energy: -112.218 where: short stacking energy: -64.474 Base-Backbone interact. energy: -0.093 local terms energy: -80.474298 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -20.834 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: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -211.520939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.520939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.520939 (E_RNA) where: Base-Base interactions energy: -132.774 where: short stacking energy: -56.334 Base-Backbone interact. energy: -0.089 local terms energy: -78.657858 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -19.348 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: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -170.934303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.934303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.934303 (E_RNA) where: Base-Base interactions energy: -102.450 where: short stacking energy: -47.496 Base-Backbone interact. energy: -0.735 local terms energy: -67.749604 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -14.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -153.449846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.449846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.449846 (E_RNA) where: Base-Base interactions energy: -93.960 where: short stacking energy: -47.993 Base-Backbone interact. energy: -0.094 local terms energy: -59.396450 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -10.271 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -9.294 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: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -147.822266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.822266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.822266 (E_RNA) where: Base-Base interactions energy: -87.131 where: short stacking energy: -33.842 Base-Backbone interact. energy: -0.094 local terms energy: -60.596309 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -10.325 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: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -78.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.234920 (E_RNA) where: Base-Base interactions energy: -33.290 where: short stacking energy: -25.310 Base-Backbone interact. energy: -0.543 local terms energy: -44.402101 where: bonds (distance) C4'-P energy: -6.676 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -10.933 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: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -75.337639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.337639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.337639 (E_RNA) where: Base-Base interactions energy: -25.926 where: short stacking energy: -21.222 Base-Backbone interact. energy: -0.190 local terms energy: -49.221224 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -240.668856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.668856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.668856 (E_RNA) where: Base-Base interactions energy: -150.871 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.007 local terms energy: -89.790398 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -232.152155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.152155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.152155 (E_RNA) where: Base-Base interactions energy: -147.352 where: short stacking energy: -70.080 Base-Backbone interact. energy: -0.001 local terms energy: -84.798809 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -210.367975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.367975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.367975 (E_RNA) where: Base-Base interactions energy: -139.126 where: short stacking energy: -61.060 Base-Backbone interact. energy: -0.298 local terms energy: -70.943634 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -3.262 tors. eta vs tors. theta energy: -20.280 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: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -185.175244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.175244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.175244 (E_RNA) where: Base-Base interactions energy: -109.018 where: short stacking energy: -62.886 Base-Backbone interact. energy: -0.122 local terms energy: -76.035264 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -11.970 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -208.473021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.473021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.473021 (E_RNA) where: Base-Base interactions energy: -131.509 where: short stacking energy: -58.300 Base-Backbone interact. energy: -0.031 local terms energy: -76.933238 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -165.851682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.851682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.851682 (E_RNA) where: Base-Base interactions energy: -100.869 where: short stacking energy: -54.193 Base-Backbone interact. energy: -0.279 local terms energy: -64.704377 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -10.015 flat angles P-C4'-P energy: -12.564 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -145.526635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.526635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.526635 (E_RNA) where: Base-Base interactions energy: -80.133 where: short stacking energy: -43.124 Base-Backbone interact. energy: -0.193 local terms energy: -65.200804 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -4.355 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -164.611122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.611122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.611122 (E_RNA) where: Base-Base interactions energy: -102.218 where: short stacking energy: -47.477 Base-Backbone interact. energy: -0.128 local terms energy: -62.265450 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -92.299163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.299163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.299163 (E_RNA) where: Base-Base interactions energy: -38.895 where: short stacking energy: -23.635 Base-Backbone interact. energy: -0.513 local terms energy: -52.891909 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -5.191 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: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -98.521645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.521645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.521645 (E_RNA) where: Base-Base interactions energy: -40.160 where: short stacking energy: -26.981 Base-Backbone interact. energy: -0.190 local terms energy: -58.171584 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -234.882130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.882130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.882130 (E_RNA) where: Base-Base interactions energy: -150.760 where: short stacking energy: -66.010 Base-Backbone interact. energy: -0.002 local terms energy: -84.120314 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -221.775768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.775768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.775768 (E_RNA) where: Base-Base interactions energy: -139.502 where: short stacking energy: -68.398 Base-Backbone interact. energy: -0.051 local terms energy: -82.222132 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -222.967151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.967151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.967151 (E_RNA) where: Base-Base interactions energy: -141.607 where: short stacking energy: -77.482 Base-Backbone interact. energy: -0.012 local terms energy: -81.348009 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -203.471553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.471553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.471553 (E_RNA) where: Base-Base interactions energy: -128.945 where: short stacking energy: -67.921 Base-Backbone interact. energy: -0.635 local terms energy: -73.891461 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -177.957524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.957524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.957524 (E_RNA) where: Base-Base interactions energy: -108.707 where: short stacking energy: -55.161 Base-Backbone interact. energy: 0.055 local terms energy: -69.306074 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -170.911206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.911206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.911206 (E_RNA) where: Base-Base interactions energy: -98.732 where: short stacking energy: -58.720 Base-Backbone interact. energy: -0.055 local terms energy: -72.123673 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -12.631 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: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -163.787702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.787702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.787702 (E_RNA) where: Base-Base interactions energy: -105.015 where: short stacking energy: -44.151 Base-Backbone interact. energy: -0.226 local terms energy: -58.547221 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -145.440033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.440033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.440033 (E_RNA) where: Base-Base interactions energy: -86.381 where: short stacking energy: -40.852 Base-Backbone interact. energy: -0.018 local terms energy: -59.041319 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -11.185 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -12.260 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: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -95.473406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.473406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.473406 (E_RNA) where: Base-Base interactions energy: -35.686 where: short stacking energy: -32.117 Base-Backbone interact. energy: -0.650 local terms energy: -59.137076 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -89.352547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.352547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.352547 (E_RNA) where: Base-Base interactions energy: -42.578 where: short stacking energy: -31.764 Base-Backbone interact. energy: -0.348 local terms energy: -46.426652 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: 0.263 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -232.193388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.193388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.193388 (E_RNA) where: Base-Base interactions energy: -145.112 where: short stacking energy: -67.833 Base-Backbone interact. energy: -0.105 local terms energy: -86.976331 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -22.601 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: 106 Temperature: 0.950000 Total energy: -223.069075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.069075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.069075 (E_RNA) where: Base-Base interactions energy: -148.264 where: short stacking energy: -70.362 Base-Backbone interact. energy: 2.457 local terms energy: -77.262745 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -232.685339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.685339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.685339 (E_RNA) where: Base-Base interactions energy: -147.112 where: short stacking energy: -67.896 Base-Backbone interact. energy: -0.019 local terms energy: -85.554224 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -23.051 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: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -217.806379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.806379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.806379 (E_RNA) where: Base-Base interactions energy: -137.102 where: short stacking energy: -67.846 Base-Backbone interact. energy: 1.071 local terms energy: -81.775743 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -176.556947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.556947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.556947 (E_RNA) where: Base-Base interactions energy: -109.588 where: short stacking energy: -49.511 Base-Backbone interact. energy: 0.060 local terms energy: -67.028492 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -8.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -179.889153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.889153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.889153 (E_RNA) where: Base-Base interactions energy: -111.705 where: short stacking energy: -58.796 Base-Backbone interact. energy: -0.467 local terms energy: -67.717371 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -10.383 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: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -152.254074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.254074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.254074 (E_RNA) where: Base-Base interactions energy: -87.366 where: short stacking energy: -36.943 Base-Backbone interact. energy: -1.019 local terms energy: -63.868858 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -157.778829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.778829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.778829 (E_RNA) where: Base-Base interactions energy: -92.622 where: short stacking energy: -39.641 Base-Backbone interact. energy: -0.159 local terms energy: -64.998078 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -81.178149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.178149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.178149 (E_RNA) where: Base-Base interactions energy: -25.825 where: short stacking energy: -17.703 Base-Backbone interact. energy: -0.689 local terms energy: -54.664014 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -78.214338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.214338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.214338 (E_RNA) where: Base-Base interactions energy: -32.550 where: short stacking energy: -31.108 Base-Backbone interact. energy: -0.032 local terms energy: -45.631966 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -7.475 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -235.033240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.033240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.033240 (E_RNA) where: Base-Base interactions energy: -149.723 where: short stacking energy: -64.505 Base-Backbone interact. energy: -0.022 local terms energy: -85.287964 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -227.111633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.111633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.111633 (E_RNA) where: Base-Base interactions energy: -139.213 where: short stacking energy: -68.373 Base-Backbone interact. energy: -0.056 local terms energy: -87.842681 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -226.458839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.458839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.458839 (E_RNA) where: Base-Base interactions energy: -145.394 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.763 local terms energy: -80.301774 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -225.916431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.916431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.916431 (E_RNA) where: Base-Base interactions energy: -151.407 where: short stacking energy: -73.724 Base-Backbone interact. energy: 1.574 local terms energy: -76.083130 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -10.523 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -181.183882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.183882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.183882 (E_RNA) where: Base-Base interactions energy: -109.928 where: short stacking energy: -46.147 Base-Backbone interact. energy: -0.364 local terms energy: -70.892552 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -182.625562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.625562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.625562 (E_RNA) where: Base-Base interactions energy: -110.883 where: short stacking energy: -44.604 Base-Backbone interact. energy: -0.097 local terms energy: -71.645128 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -11.780 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: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -172.694616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.694616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.694616 (E_RNA) where: Base-Base interactions energy: -101.287 where: short stacking energy: -46.076 Base-Backbone interact. energy: -0.042 local terms energy: -71.365730 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -82.090862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.090862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.090862 (E_RNA) where: Base-Base interactions energy: -29.319 where: short stacking energy: -23.136 Base-Backbone interact. energy: -0.436 local terms energy: -52.335094 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -112.992132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.992132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.992132 (E_RNA) where: Base-Base interactions energy: -60.372 where: short stacking energy: -24.589 Base-Backbone interact. energy: 0.126 local terms energy: -52.745460 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -3.101 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -90.964008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.964008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.964008 (E_RNA) where: Base-Base interactions energy: -39.106 where: short stacking energy: -22.409 Base-Backbone interact. energy: -0.145 local terms energy: -51.712614 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -224.344623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.344623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.344623 (E_RNA) where: Base-Base interactions energy: -141.366 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.008 local terms energy: -82.970081 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -228.958718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.958718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.958718 (E_RNA) where: Base-Base interactions energy: -146.491 where: short stacking energy: -69.691 Base-Backbone interact. energy: -0.002 local terms energy: -82.465817 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -226.753965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.753965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.753965 (E_RNA) where: Base-Base interactions energy: -144.294 where: short stacking energy: -61.508 Base-Backbone interact. energy: 0.243 local terms energy: -82.702971 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -20.910 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -223.823055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.823055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.823055 (E_RNA) where: Base-Base interactions energy: -141.836 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.006 local terms energy: -81.981475 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -166.861506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.861506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.861506 (E_RNA) where: Base-Base interactions energy: -98.739 where: short stacking energy: -44.085 Base-Backbone interact. energy: -1.282 local terms energy: -66.840105 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -170.717862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.717862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.717862 (E_RNA) where: Base-Base interactions energy: -107.090 where: short stacking energy: -50.202 Base-Backbone interact. energy: -0.131 local terms energy: -63.497403 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -9.481 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: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -166.988242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.988242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.988242 (E_RNA) where: Base-Base interactions energy: -101.440 where: short stacking energy: -47.267 Base-Backbone interact. energy: -0.378 local terms energy: -65.169850 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -7.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -89.063142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.063142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.063142 (E_RNA) where: Base-Base interactions energy: -28.735 where: short stacking energy: -28.735 Base-Backbone interact. energy: -0.179 local terms energy: -60.149479 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -83.041215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.041215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.041215 (E_RNA) where: Base-Base interactions energy: -31.823 where: short stacking energy: -31.478 Base-Backbone interact. energy: 1.619 local terms energy: -52.836771 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -9.402 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -98.336145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.336145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.336145 (E_RNA) where: Base-Base interactions energy: -45.983 where: short stacking energy: -36.904 Base-Backbone interact. energy: -0.302 local terms energy: -52.051401 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -7.236 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: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -229.693678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.693678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.693678 (E_RNA) where: Base-Base interactions energy: -145.790 where: short stacking energy: -68.048 Base-Backbone interact. energy: -0.120 local terms energy: -83.784144 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -226.030619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.030619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.030619 (E_RNA) where: Base-Base interactions energy: -149.828 where: short stacking energy: -73.085 Base-Backbone interact. energy: -0.033 local terms energy: -76.168770 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -214.008581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.008581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.008581 (E_RNA) where: Base-Base interactions energy: -135.040 where: short stacking energy: -62.693 Base-Backbone interact. energy: -0.001 local terms energy: -78.967763 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -220.359573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.359573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.359573 (E_RNA) where: Base-Base interactions energy: -145.670 where: short stacking energy: -71.231 Base-Backbone interact. energy: -0.067 local terms energy: -74.623213 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -12.490 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: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -184.208227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.208227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.208227 (E_RNA) where: Base-Base interactions energy: -114.978 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.249 local terms energy: -68.981603 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -13.415 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: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -173.145521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.145521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.145521 (E_RNA) where: Base-Base interactions energy: -109.109 where: short stacking energy: -48.654 Base-Backbone interact. energy: 0.091 local terms energy: -64.127261 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -164.639989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.639989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.639989 (E_RNA) where: Base-Base interactions energy: -100.394 where: short stacking energy: -43.157 Base-Backbone interact. energy: -0.895 local terms energy: -63.351295 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -10.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -93.348914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.348914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.348914 (E_RNA) where: Base-Base interactions energy: -38.490 where: short stacking energy: -38.490 Base-Backbone interact. energy: -0.192 local terms energy: -54.667139 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -83.331231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.331231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.331231 (E_RNA) where: Base-Base interactions energy: -34.586 where: short stacking energy: -24.719 Base-Backbone interact. energy: -0.266 local terms energy: -48.479169 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -8.219 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: 0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -93.098473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.098473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.098473 (E_RNA) where: Base-Base interactions energy: -52.140 where: short stacking energy: -27.656 Base-Backbone interact. energy: 0.008 local terms energy: -40.966038 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -8.003 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -10.000 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: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -235.650696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.650696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.650696 (E_RNA) where: Base-Base interactions energy: -147.574 where: short stacking energy: -69.971 Base-Backbone interact. energy: -0.125 local terms energy: -87.951075 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -23.335 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -229.336506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.336506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.336506 (E_RNA) where: Base-Base interactions energy: -145.318 where: short stacking energy: -70.979 Base-Backbone interact. energy: 0.277 local terms energy: -84.295015 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -220.835147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.835147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.835147 (E_RNA) where: Base-Base interactions energy: -146.545 where: short stacking energy: -69.826 Base-Backbone interact. energy: -0.019 local terms energy: -74.271272 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -216.381991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.381991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.381991 (E_RNA) where: Base-Base interactions energy: -132.927 where: short stacking energy: -63.719 Base-Backbone interact. energy: -0.054 local terms energy: -83.401020 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -176.877329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.877329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.877329 (E_RNA) where: Base-Base interactions energy: -123.956 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.043 local terms energy: -52.878501 where: bonds (distance) C4'-P energy: -5.884 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -12.080 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: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -171.555041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.555041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.555041 (E_RNA) where: Base-Base interactions energy: -104.141 where: short stacking energy: -54.216 Base-Backbone interact. energy: -0.017 local terms energy: -67.396650 where: bonds (distance) C4'-P energy: -4.689 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -158.655664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.655664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.655664 (E_RNA) where: Base-Base interactions energy: -96.928 where: short stacking energy: -45.062 Base-Backbone interact. energy: -0.078 local terms energy: -61.649568 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -89.013845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.013845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.013845 (E_RNA) where: Base-Base interactions energy: -39.918 where: short stacking energy: -26.026 Base-Backbone interact. energy: -0.352 local terms energy: -48.743903 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -9.730 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: 0.087 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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -80.059837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.059837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.059837 (E_RNA) where: Base-Base interactions energy: -27.041 where: short stacking energy: -25.349 Base-Backbone interact. energy: -0.052 local terms energy: -52.966692 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -88.670966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.670966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.670966 (E_RNA) where: Base-Base interactions energy: -38.418 where: short stacking energy: -28.965 Base-Backbone interact. energy: 0.592 local terms energy: -50.845088 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -12.194 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -229.401415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.401415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.401415 (E_RNA) where: Base-Base interactions energy: -140.390 where: short stacking energy: -70.164 Base-Backbone interact. energy: -0.005 local terms energy: -89.006048 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -233.975843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.975843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.975843 (E_RNA) where: Base-Base interactions energy: -149.261 where: short stacking energy: -79.715 Base-Backbone interact. energy: -0.012 local terms energy: -84.702540 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -25.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -221.185161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.185161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.185161 (E_RNA) where: Base-Base interactions energy: -144.211 where: short stacking energy: -73.491 Base-Backbone interact. energy: -0.079 local terms energy: -76.895142 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -10.496 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -175.880430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.880430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.880430 (E_RNA) where: Base-Base interactions energy: -109.137 where: short stacking energy: -55.064 Base-Backbone interact. energy: -0.125 local terms energy: -66.618385 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -214.041329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.041329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.041329 (E_RNA) where: Base-Base interactions energy: -139.183 where: short stacking energy: -67.282 Base-Backbone interact. energy: -0.007 local terms energy: -74.851144 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -157.498956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.498956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.498956 (E_RNA) where: Base-Base interactions energy: -94.215 where: short stacking energy: -51.116 Base-Backbone interact. energy: -1.136 local terms energy: -62.148813 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -9.824 flat angles P-C4'-P energy: -9.278 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: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -173.704062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.704062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.704062 (E_RNA) where: Base-Base interactions energy: -98.705 where: short stacking energy: -49.361 Base-Backbone interact. energy: -0.083 local terms energy: -74.915637 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -94.821820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.821820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.821820 (E_RNA) where: Base-Base interactions energy: -32.000 where: short stacking energy: -29.389 Base-Backbone interact. energy: -0.114 local terms energy: -62.707997 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -12.802 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: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -79.583309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.583309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.583309 (E_RNA) where: Base-Base interactions energy: -30.197 where: short stacking energy: -27.133 Base-Backbone interact. energy: -0.566 local terms energy: -48.820734 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -2.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -84.372979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.372979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.372979 (E_RNA) where: Base-Base interactions energy: -36.406 where: short stacking energy: -28.132 Base-Backbone interact. energy: -0.058 local terms energy: -47.908632 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -244.492654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.492654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.492654 (E_RNA) where: Base-Base interactions energy: -158.714 where: short stacking energy: -75.653 Base-Backbone interact. energy: -0.011 local terms energy: -85.766972 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -231.310674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.310674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.310674 (E_RNA) where: Base-Base interactions energy: -154.666 where: short stacking energy: -67.275 Base-Backbone interact. energy: 5.883 local terms energy: -82.527668 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -213.695444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.695444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.695444 (E_RNA) where: Base-Base interactions energy: -134.008 where: short stacking energy: -63.683 Base-Backbone interact. energy: -0.005 local terms energy: -79.683222 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -174.327765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.327765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.327765 (E_RNA) where: Base-Base interactions energy: -101.981 where: short stacking energy: -53.816 Base-Backbone interact. energy: -0.171 local terms energy: -72.175634 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -10.741 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: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -207.068558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.068558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.068558 (E_RNA) where: Base-Base interactions energy: -130.429 where: short stacking energy: -56.585 Base-Backbone interact. energy: -0.071 local terms energy: -76.568699 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -6.582 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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -172.220670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.220670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.220670 (E_RNA) where: Base-Base interactions energy: -101.766 where: short stacking energy: -38.255 Base-Backbone interact. energy: -0.116 local terms energy: -70.339170 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -13.264 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: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -145.829454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.829454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.829454 (E_RNA) where: Base-Base interactions energy: -98.658 where: short stacking energy: -36.756 Base-Backbone interact. energy: -0.336 local terms energy: -46.835878 where: bonds (distance) C4'-P energy: -7.940 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -10.062 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -85.803696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.803696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.803696 (E_RNA) where: Base-Base interactions energy: -25.463 where: short stacking energy: -22.004 Base-Backbone interact. energy: -0.169 local terms energy: -60.171837 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -73.305024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.305024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.305024 (E_RNA) where: Base-Base interactions energy: -22.878 where: short stacking energy: -20.899 Base-Backbone interact. energy: -0.331 local terms energy: -50.095128 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -82.529821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.529821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.529821 (E_RNA) where: Base-Base interactions energy: -33.431 where: short stacking energy: -33.074 Base-Backbone interact. energy: -0.167 local terms energy: -48.932128 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -237.918976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.918976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.918976 (E_RNA) where: Base-Base interactions energy: -158.351 where: short stacking energy: -74.878 Base-Backbone interact. energy: -0.018 local terms energy: -79.550050 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -229.286888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.286888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.286888 (E_RNA) where: Base-Base interactions energy: -143.383 where: short stacking energy: -67.185 Base-Backbone interact. energy: -0.103 local terms energy: -85.801082 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -227.462055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.462055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.462055 (E_RNA) where: Base-Base interactions energy: -150.728 where: short stacking energy: -67.369 Base-Backbone interact. energy: -0.162 local terms energy: -76.572128 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -213.907188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.907188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.907188 (E_RNA) where: Base-Base interactions energy: -139.606 where: short stacking energy: -70.175 Base-Backbone interact. energy: -0.005 local terms energy: -74.295849 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -166.019145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.019145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.019145 (E_RNA) where: Base-Base interactions energy: -93.748 where: short stacking energy: -37.380 Base-Backbone interact. energy: -0.656 local terms energy: -71.615100 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -10.713 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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -179.615406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.615406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.615406 (E_RNA) where: Base-Base interactions energy: -118.013 where: short stacking energy: -52.069 Base-Backbone interact. energy: -0.193 local terms energy: -61.408973 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -7.958 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -13.401 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: 113 Temperature: 1.200000 Total energy: -167.505752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.505752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.505752 (E_RNA) where: Base-Base interactions energy: -105.383 where: short stacking energy: -52.516 Base-Backbone interact. energy: -0.145 local terms energy: -61.977454 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -88.708439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.708439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.708439 (E_RNA) where: Base-Base interactions energy: -38.714 where: short stacking energy: -37.087 Base-Backbone interact. energy: -0.126 local terms energy: -49.868726 where: bonds (distance) C4'-P energy: -7.981 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -7.423 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -79.126514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.126514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.126514 (E_RNA) where: Base-Base interactions energy: -29.364 where: short stacking energy: -17.774 Base-Backbone interact. energy: 0.923 local terms energy: -50.684972 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -9.199 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: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -79.273487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.273487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.273487 (E_RNA) where: Base-Base interactions energy: -25.317 where: short stacking energy: -25.141 Base-Backbone interact. energy: -0.316 local terms energy: -53.640346 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -0.596 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -238.857943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.857943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.857943 (E_RNA) where: Base-Base interactions energy: -154.246 where: short stacking energy: -79.036 Base-Backbone interact. energy: -0.050 local terms energy: -84.561924 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -234.335800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.335800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.335800 (E_RNA) where: Base-Base interactions energy: -141.592 where: short stacking energy: -65.407 Base-Backbone interact. energy: -0.421 local terms energy: -92.322605 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -216.892223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.892223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.892223 (E_RNA) where: Base-Base interactions energy: -130.054 where: short stacking energy: -63.519 Base-Backbone interact. energy: -0.001 local terms energy: -86.837429 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -216.147527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.147527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.147527 (E_RNA) where: Base-Base interactions energy: -136.546 where: short stacking energy: -64.263 Base-Backbone interact. energy: -0.004 local terms energy: -79.597668 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -175.334637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.334637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.334637 (E_RNA) where: Base-Base interactions energy: -107.872 where: short stacking energy: -51.378 Base-Backbone interact. energy: -0.375 local terms energy: -67.087103 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -11.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -167.918883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.918883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.918883 (E_RNA) where: Base-Base interactions energy: -105.289 where: short stacking energy: -47.859 Base-Backbone interact. energy: -0.455 local terms energy: -62.174625 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -10.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -176.693979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.693979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.693979 (E_RNA) where: Base-Base interactions energy: -110.269 where: short stacking energy: -59.838 Base-Backbone interact. energy: -0.108 local terms energy: -66.316995 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -120.458622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.458622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.458622 (E_RNA) where: Base-Base interactions energy: -68.225 where: short stacking energy: -40.351 Base-Backbone interact. energy: 0.476 local terms energy: -52.710054 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -9.314 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -83.169908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.169908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.169908 (E_RNA) where: Base-Base interactions energy: -34.982 where: short stacking energy: -25.846 Base-Backbone interact. energy: -0.308 local terms energy: -47.880016 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -1.831 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -75.682179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.682179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.682179 (E_RNA) where: Base-Base interactions energy: -25.501 where: short stacking energy: -24.544 Base-Backbone interact. energy: 2.072 local terms energy: -52.253774 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: 1.389 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: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -236.566051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.566051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.566051 (E_RNA) where: Base-Base interactions energy: -156.599 where: short stacking energy: -69.150 Base-Backbone interact. energy: -0.177 local terms energy: -79.789572 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -221.838141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.838141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.838141 (E_RNA) where: Base-Base interactions energy: -141.709 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.058 local terms energy: -80.071861 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -217.541901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.541901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.541901 (E_RNA) where: Base-Base interactions energy: -142.253 where: short stacking energy: -67.612 Base-Backbone interact. energy: -0.001 local terms energy: -75.288149 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -222.715416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.715416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.715416 (E_RNA) where: Base-Base interactions energy: -144.680 where: short stacking energy: -68.957 Base-Backbone interact. energy: -0.540 local terms energy: -77.495855 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -173.666564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.666564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.666564 (E_RNA) where: Base-Base interactions energy: -124.845 where: short stacking energy: -45.043 Base-Backbone interact. energy: -0.221 local terms energy: -48.600385 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -3.214 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -161.720254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.720254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.720254 (E_RNA) where: Base-Base interactions energy: -97.772 where: short stacking energy: -46.062 Base-Backbone interact. energy: -0.193 local terms energy: -63.754733 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -13.063 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: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -164.624734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.624734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.624734 (E_RNA) where: Base-Base interactions energy: -103.203 where: short stacking energy: -55.195 Base-Backbone interact. energy: -0.048 local terms energy: -61.373606 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -89.826429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.826429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.826429 (E_RNA) where: Base-Base interactions energy: -42.482 where: short stacking energy: -24.889 Base-Backbone interact. energy: -0.103 local terms energy: -47.242005 where: bonds (distance) C4'-P energy: -7.993 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -3.816 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -102.283899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.283899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.283899 (E_RNA) where: Base-Base interactions energy: -50.475 where: short stacking energy: -26.271 Base-Backbone interact. energy: 0.772 local terms energy: -52.580899 where: bonds (distance) C4'-P energy: -9.530 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -73.939070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.939070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.939070 (E_RNA) where: Base-Base interactions energy: -33.879 where: short stacking energy: -16.901 Base-Backbone interact. energy: -0.423 local terms energy: -39.637115 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: 2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -243.416943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.416943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.416943 (E_RNA) where: Base-Base interactions energy: -155.978 where: short stacking energy: -76.232 Base-Backbone interact. energy: -0.000 local terms energy: -87.438536 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -23.774 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: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -221.931091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.931091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.931091 (E_RNA) where: Base-Base interactions energy: -142.226 where: short stacking energy: -65.890 Base-Backbone interact. energy: -0.014 local terms energy: -79.691521 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -221.764519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.764519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.764519 (E_RNA) where: Base-Base interactions energy: -144.452 where: short stacking energy: -68.026 Base-Backbone interact. energy: 0.036 local terms energy: -77.348524 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -215.434262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.434262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.434262 (E_RNA) where: Base-Base interactions energy: -140.915 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.137 local terms energy: -74.382086 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -18.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -159.532081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.532081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.532081 (E_RNA) where: Base-Base interactions energy: -99.879 where: short stacking energy: -49.983 Base-Backbone interact. energy: -1.495 local terms energy: -58.158017 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -8.560 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -190.518410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.518410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.518410 (E_RNA) where: Base-Base interactions energy: -128.769 where: short stacking energy: -43.122 Base-Backbone interact. energy: 0.161 local terms energy: -61.910754 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -9.070 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: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -156.742889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.742889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.742889 (E_RNA) where: Base-Base interactions energy: -93.666 where: short stacking energy: -47.914 Base-Backbone interact. energy: -0.103 local terms energy: -62.973000 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -98.885006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.885006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.885006 (E_RNA) where: Base-Base interactions energy: -42.050 where: short stacking energy: -25.779 Base-Backbone interact. energy: -0.422 local terms energy: -56.412748 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: 0.848 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: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -86.894549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.894549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.894549 (E_RNA) where: Base-Base interactions energy: -32.685 where: short stacking energy: -22.451 Base-Backbone interact. energy: 0.160 local terms energy: -54.369219 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: 0.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -81.058547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.058547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.058547 (E_RNA) where: Base-Base interactions energy: -35.922 where: short stacking energy: -31.372 Base-Backbone interact. energy: -0.116 local terms energy: -45.020609 where: bonds (distance) C4'-P energy: -4.109 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -231.746145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.746145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.746145 (E_RNA) where: Base-Base interactions energy: -151.695 where: short stacking energy: -73.519 Base-Backbone interact. energy: -0.014 local terms energy: -80.037438 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -21.421 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: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -226.555540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.555540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.555540 (E_RNA) where: Base-Base interactions energy: -148.399 where: short stacking energy: -66.740 Base-Backbone interact. energy: -0.084 local terms energy: -78.072915 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -19.799 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: 117 Temperature: 1.000000 Total energy: -216.149844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.149844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.149844 (E_RNA) where: Base-Base interactions energy: -137.112 where: short stacking energy: -62.344 Base-Backbone interact. energy: -0.020 local terms energy: -79.017930 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -211.262986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.262986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.262986 (E_RNA) where: Base-Base interactions energy: -126.348 where: short stacking energy: -60.495 Base-Backbone interact. energy: -0.020 local terms energy: -84.895491 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -20.594 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: 117 Temperature: 1.100000 Total energy: -167.227369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.227369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.227369 (E_RNA) where: Base-Base interactions energy: -99.491 where: short stacking energy: -37.328 Base-Backbone interact. energy: 0.490 local terms energy: -68.226208 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -195.971754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.971754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.971754 (E_RNA) where: Base-Base interactions energy: -134.651 where: short stacking energy: -46.478 Base-Backbone interact. energy: -0.692 local terms energy: -60.628085 where: bonds (distance) C4'-P energy: -11.078 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -147.478167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.478167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.478167 (E_RNA) where: Base-Base interactions energy: -90.705 where: short stacking energy: -50.290 Base-Backbone interact. energy: -1.277 local terms energy: -55.496100 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -5.987 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: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -88.957367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.957367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.957367 (E_RNA) where: Base-Base interactions energy: -37.242 where: short stacking energy: -10.411 Base-Backbone interact. energy: -1.204 local terms energy: -50.510997 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: 4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -94.251588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.251588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.251588 (E_RNA) where: Base-Base interactions energy: -35.355 where: short stacking energy: -35.060 Base-Backbone interact. energy: -0.069 local terms energy: -58.827687 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -80.523154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.523154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.523154 (E_RNA) where: Base-Base interactions energy: -27.029 where: short stacking energy: -22.956 Base-Backbone interact. energy: -0.317 local terms energy: -53.176893 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -232.114632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.114632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.114632 (E_RNA) where: Base-Base interactions energy: -145.195 where: short stacking energy: -65.779 Base-Backbone interact. energy: -0.016 local terms energy: -86.903769 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -18.624 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: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -222.450243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.450243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.450243 (E_RNA) where: Base-Base interactions energy: -141.747 where: short stacking energy: -67.742 Base-Backbone interact. energy: -0.006 local terms energy: -80.697212 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -20.382 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: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -220.950833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.950833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.950833 (E_RNA) where: Base-Base interactions energy: -139.153 where: short stacking energy: -61.405 Base-Backbone interact. energy: 0.105 local terms energy: -81.902844 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -218.831219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.831219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.831219 (E_RNA) where: Base-Base interactions energy: -134.043 where: short stacking energy: -64.997 Base-Backbone interact. energy: -0.001 local terms energy: -84.787362 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -167.554391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.554391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.554391 (E_RNA) where: Base-Base interactions energy: -115.529 where: short stacking energy: -55.009 Base-Backbone interact. energy: -0.014 local terms energy: -52.011457 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -9.203 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: -9.573 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: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -163.610650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.610650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.610650 (E_RNA) where: Base-Base interactions energy: -108.906 where: short stacking energy: -34.960 Base-Backbone interact. energy: -0.231 local terms energy: -54.473265 where: bonds (distance) C4'-P energy: -8.814 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -7.419 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: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -160.731688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.731688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.731688 (E_RNA) where: Base-Base interactions energy: -98.129 where: short stacking energy: -55.165 Base-Backbone interact. energy: -0.999 local terms energy: -61.603989 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -13.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -91.797942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.797942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.797942 (E_RNA) where: Base-Base interactions energy: -35.717 where: short stacking energy: -29.156 Base-Backbone interact. energy: 0.173 local terms energy: -56.253908 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -87.996351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.996351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.996351 (E_RNA) where: Base-Base interactions energy: -42.422 where: short stacking energy: -38.542 Base-Backbone interact. energy: -0.240 local terms energy: -45.334725 where: bonds (distance) C4'-P energy: -9.829 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: 0.648 tors. eta vs tors. theta energy: -4.380 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: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -81.487185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.487185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.487185 (E_RNA) where: Base-Base interactions energy: -32.201 where: short stacking energy: -27.636 Base-Backbone interact. energy: -0.711 local terms energy: -48.574469 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -10.886 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -233.253268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.253268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.253268 (E_RNA) where: Base-Base interactions energy: -151.155 where: short stacking energy: -70.773 Base-Backbone interact. energy: 1.394 local terms energy: -83.491585 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -227.512978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.512978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.512978 (E_RNA) where: Base-Base interactions energy: -143.435 where: short stacking energy: -71.101 Base-Backbone interact. energy: -0.180 local terms energy: -83.897891 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -224.602170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.602170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.602170 (E_RNA) where: Base-Base interactions energy: -143.678 where: short stacking energy: -71.217 Base-Backbone interact. energy: -0.002 local terms energy: -80.922149 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -223.368669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.368669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.368669 (E_RNA) where: Base-Base interactions energy: -143.194 where: short stacking energy: -66.591 Base-Backbone interact. energy: -0.277 local terms energy: -79.896747 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -175.898390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.898390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.898390 (E_RNA) where: Base-Base interactions energy: -109.973 where: short stacking energy: -43.611 Base-Backbone interact. energy: -0.249 local terms energy: -65.676228 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -10.004 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: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -164.032954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.032954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.032954 (E_RNA) where: Base-Base interactions energy: -100.554 where: short stacking energy: -50.729 Base-Backbone interact. energy: -0.020 local terms energy: -63.459345 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -8.245 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -8.267 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: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -169.334181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.334181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.334181 (E_RNA) where: Base-Base interactions energy: -97.516 where: short stacking energy: -45.963 Base-Backbone interact. energy: -1.712 local terms energy: -70.106082 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -98.079285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.079285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.079285 (E_RNA) where: Base-Base interactions energy: -49.948 where: short stacking energy: -24.586 Base-Backbone interact. energy: -0.566 local terms energy: -47.565098 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -98.451676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.451676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.451676 (E_RNA) where: Base-Base interactions energy: -57.196 where: short stacking energy: -15.880 Base-Backbone interact. energy: -0.021 local terms energy: -41.234533 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -1.537 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -90.856838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.856838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.856838 (E_RNA) where: Base-Base interactions energy: -44.335 where: short stacking energy: -26.431 Base-Backbone interact. energy: -0.125 local terms energy: -46.396560 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -7.276 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: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -227.129218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.129218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.129218 (E_RNA) where: Base-Base interactions energy: -148.458 where: short stacking energy: -66.559 Base-Backbone interact. energy: -0.015 local terms energy: -78.656396 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -22.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -221.523546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.523546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.523546 (E_RNA) where: Base-Base interactions energy: -141.019 where: short stacking energy: -66.177 Base-Backbone interact. energy: -0.028 local terms energy: -80.476585 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -17.557 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: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -229.025180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.025180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.025180 (E_RNA) where: Base-Base interactions energy: -142.147 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.022 local terms energy: -86.856878 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -218.304886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.304886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.304886 (E_RNA) where: Base-Base interactions energy: -142.918 where: short stacking energy: -70.606 Base-Backbone interact. energy: -0.028 local terms energy: -75.358112 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -171.905913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.905913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.905913 (E_RNA) where: Base-Base interactions energy: -103.830 where: short stacking energy: -48.275 Base-Backbone interact. energy: -0.082 local terms energy: -67.994181 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -9.357 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: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -181.949269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.949269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.949269 (E_RNA) where: Base-Base interactions energy: -113.961 where: short stacking energy: -67.139 Base-Backbone interact. energy: -0.000 local terms energy: -67.988297 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -8.186 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -159.935346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.935346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.935346 (E_RNA) where: Base-Base interactions energy: -94.225 where: short stacking energy: -47.487 Base-Backbone interact. energy: -0.027 local terms energy: -65.683518 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -9.192 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: 120 Temperature: 1.250000 Total energy: -94.252074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.252074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.252074 (E_RNA) where: Base-Base interactions energy: -37.941 where: short stacking energy: -37.941 Base-Backbone interact. energy: 0.966 local terms energy: -57.277588 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -145.398548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.398548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.398548 (E_RNA) where: Base-Base interactions energy: -83.981 where: short stacking energy: -38.497 Base-Backbone interact. energy: -0.116 local terms energy: -61.301645 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -89.654960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.654960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.654960 (E_RNA) where: Base-Base interactions energy: -34.959 where: short stacking energy: -19.991 Base-Backbone interact. energy: 3.490 local terms energy: -58.186486 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -223.652311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.652311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.652311 (E_RNA) where: Base-Base interactions energy: -139.764 where: short stacking energy: -68.679 Base-Backbone interact. energy: 0.389 local terms energy: -84.277376 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -229.715142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.715142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.715142 (E_RNA) where: Base-Base interactions energy: -144.344 where: short stacking energy: -75.097 Base-Backbone interact. energy: -0.061 local terms energy: -85.309902 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -22.312 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -225.202684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.202684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.202684 (E_RNA) where: Base-Base interactions energy: -146.936 where: short stacking energy: -71.726 Base-Backbone interact. energy: 0.009 local terms energy: -78.276196 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -185.434692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.434692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.434692 (E_RNA) where: Base-Base interactions energy: -112.395 where: short stacking energy: -56.292 Base-Backbone interact. energy: -0.142 local terms energy: -72.897828 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -212.986607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.986607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.986607 (E_RNA) where: Base-Base interactions energy: -139.630 where: short stacking energy: -58.780 Base-Backbone interact. energy: -0.063 local terms energy: -73.293936 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -170.478510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.478510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.478510 (E_RNA) where: Base-Base interactions energy: -100.672 where: short stacking energy: -55.738 Base-Backbone interact. energy: -2.044 local terms energy: -67.762932 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -11.151 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -159.537528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.537528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.537528 (E_RNA) where: Base-Base interactions energy: -91.415 where: short stacking energy: -44.444 Base-Backbone interact. energy: -0.073 local terms energy: -68.048711 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -154.576497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.576497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.576497 (E_RNA) where: Base-Base interactions energy: -97.162 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.017 local terms energy: -57.398058 where: bonds (distance) C4'-P energy: -6.420 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -15.769 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: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -87.951345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.951345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.951345 (E_RNA) where: Base-Base interactions energy: -35.543 where: short stacking energy: -28.856 Base-Backbone interact. energy: 2.179 local terms energy: -54.587325 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: 0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -85.020247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.020247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.020247 (E_RNA) where: Base-Base interactions energy: -28.738 where: short stacking energy: -24.771 Base-Backbone interact. energy: -0.560 local terms energy: -55.721733 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -232.633777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.633777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.633777 (E_RNA) where: Base-Base interactions energy: -149.599 where: short stacking energy: -67.777 Base-Backbone interact. energy: -0.033 local terms energy: -83.002099 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -229.260883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.260883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.260883 (E_RNA) where: Base-Base interactions energy: -142.769 where: short stacking energy: -67.978 Base-Backbone interact. energy: -0.091 local terms energy: -86.401422 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -209.839163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.839163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.839163 (E_RNA) where: Base-Base interactions energy: -133.734 where: short stacking energy: -55.999 Base-Backbone interact. energy: -0.105 local terms energy: -76.000731 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -165.296132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.296132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.296132 (E_RNA) where: Base-Base interactions energy: -97.292 where: short stacking energy: -57.336 Base-Backbone interact. energy: -0.197 local terms energy: -67.806924 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -11.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -189.230127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.230127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.230127 (E_RNA) where: Base-Base interactions energy: -115.639 where: short stacking energy: -59.548 Base-Backbone interact. energy: -0.515 local terms energy: -73.076223 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -195.246770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.246770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.246770 (E_RNA) where: Base-Base interactions energy: -127.505 where: short stacking energy: -60.949 Base-Backbone interact. energy: -0.532 local terms energy: -67.210208 where: bonds (distance) C4'-P energy: -7.824 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -163.935164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.935164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.935164 (E_RNA) where: Base-Base interactions energy: -104.202 where: short stacking energy: -60.426 Base-Backbone interact. energy: -0.013 local terms energy: -59.720509 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -8.571 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -147.280610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.280610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.280610 (E_RNA) where: Base-Base interactions energy: -89.710 where: short stacking energy: -34.364 Base-Backbone interact. energy: -0.204 local terms energy: -57.366177 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -10.321 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -87.001473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.001473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.001473 (E_RNA) where: Base-Base interactions energy: -25.129 where: short stacking energy: -25.129 Base-Backbone interact. energy: -0.024 local terms energy: -61.848237 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -8.565 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -79.722836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.722836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.722836 (E_RNA) where: Base-Base interactions energy: -30.147 where: short stacking energy: -12.579 Base-Backbone interact. energy: -0.176 local terms energy: -49.400320 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: 4.608 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: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -237.752068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.752068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.752068 (E_RNA) where: Base-Base interactions energy: -155.501 where: short stacking energy: -73.970 Base-Backbone interact. energy: -0.071 local terms energy: -82.179664 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -216.741591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.741591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.741591 (E_RNA) where: Base-Base interactions energy: -139.995 where: short stacking energy: -68.035 Base-Backbone interact. energy: -0.054 local terms energy: -76.692792 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -231.528993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.528993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.528993 (E_RNA) where: Base-Base interactions energy: -142.958 where: short stacking energy: -68.572 Base-Backbone interact. energy: -0.120 local terms energy: -88.450987 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -21.797 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: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -191.198912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.198912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.198912 (E_RNA) where: Base-Base interactions energy: -116.231 where: short stacking energy: -57.009 Base-Backbone interact. energy: -1.065 local terms energy: -73.903252 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -16.256 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -192.452983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.452983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.452983 (E_RNA) where: Base-Base interactions energy: -125.799 where: short stacking energy: -60.034 Base-Backbone interact. energy: -0.547 local terms energy: -66.106774 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -9.645 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -17.857 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: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -175.864336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.864336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.864336 (E_RNA) where: Base-Base interactions energy: -100.358 where: short stacking energy: -55.039 Base-Backbone interact. energy: -0.022 local terms energy: -75.484240 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -202.695761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.695761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.695761 (E_RNA) where: Base-Base interactions energy: -127.201 where: short stacking energy: -62.810 Base-Backbone interact. energy: -0.098 local terms energy: -75.396411 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -10.738 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: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -144.071565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.071565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.071565 (E_RNA) where: Base-Base interactions energy: -87.265 where: short stacking energy: -46.362 Base-Backbone interact. energy: -0.502 local terms energy: -56.304887 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -8.741 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: 123 Temperature: 1.300000 Total energy: -84.255364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.255364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.255364 (E_RNA) where: Base-Base interactions energy: -32.869 where: short stacking energy: -19.231 Base-Backbone interact. energy: -0.449 local terms energy: -50.936895 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -5.133 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -109.686552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.686552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.686552 (E_RNA) where: Base-Base interactions energy: -57.094 where: short stacking energy: -19.908 Base-Backbone interact. energy: -0.982 local terms energy: -51.611182 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -246.352444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.352444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.352444 (E_RNA) where: Base-Base interactions energy: -160.414 where: short stacking energy: -81.576 Base-Backbone interact. energy: -0.001 local terms energy: -85.937640 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -24.132 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -228.147548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.147548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.147548 (E_RNA) where: Base-Base interactions energy: -144.094 where: short stacking energy: -71.535 Base-Backbone interact. energy: -0.002 local terms energy: -84.051010 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -217.708624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.708624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.708624 (E_RNA) where: Base-Base interactions energy: -139.685 where: short stacking energy: -69.354 Base-Backbone interact. energy: -0.014 local terms energy: -78.010578 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -191.248962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.248962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.248962 (E_RNA) where: Base-Base interactions energy: -117.048 where: short stacking energy: -42.752 Base-Backbone interact. energy: -0.777 local terms energy: -73.424035 where: bonds (distance) C4'-P energy: -10.044 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -174.643821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.643821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.643821 (E_RNA) where: Base-Base interactions energy: -107.346 where: short stacking energy: -39.617 Base-Backbone interact. energy: -0.599 local terms energy: -66.698903 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -13.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -165.401503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.401503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.401503 (E_RNA) where: Base-Base interactions energy: -92.564 where: short stacking energy: -46.132 Base-Backbone interact. energy: -0.337 local terms energy: -72.500389 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -185.778415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.778415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.778415 (E_RNA) where: Base-Base interactions energy: -115.764 where: short stacking energy: -47.533 Base-Backbone interact. energy: -0.216 local terms energy: -69.798242 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -9.205 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: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -140.444368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.444368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.444368 (E_RNA) where: Base-Base interactions energy: -86.161 where: short stacking energy: -34.108 Base-Backbone interact. energy: -0.210 local terms energy: -54.074020 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -8.571 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -101.789120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.789120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.789120 (E_RNA) where: Base-Base interactions energy: -44.117 where: short stacking energy: -33.493 Base-Backbone interact. energy: -0.287 local terms energy: -57.385196 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -4.596 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: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -83.944099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.944099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.944099 (E_RNA) where: Base-Base interactions energy: -31.560 where: short stacking energy: -31.664 Base-Backbone interact. energy: 1.004 local terms energy: -53.388496 where: bonds (distance) C4'-P energy: -8.567 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -12.162 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: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -245.137510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.137510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.137510 (E_RNA) where: Base-Base interactions energy: -159.734 where: short stacking energy: -78.555 Base-Backbone interact. energy: -0.112 local terms energy: -85.291645 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -223.039134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.039134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.039134 (E_RNA) where: Base-Base interactions energy: -146.104 where: short stacking energy: -66.923 Base-Backbone interact. energy: -0.255 local terms energy: -76.680027 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -219.733734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.733734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.733734 (E_RNA) where: Base-Base interactions energy: -135.953 where: short stacking energy: -60.731 Base-Backbone interact. energy: -0.009 local terms energy: -83.771325 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -194.342439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.342439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.342439 (E_RNA) where: Base-Base interactions energy: -123.430 where: short stacking energy: -46.733 Base-Backbone interact. energy: -1.561 local terms energy: -69.350745 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -12.008 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: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -189.869450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.869450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.869450 (E_RNA) where: Base-Base interactions energy: -116.089 where: short stacking energy: -55.699 Base-Backbone interact. energy: -0.506 local terms energy: -73.274437 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -16.664 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: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -205.108453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.108453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.108453 (E_RNA) where: Base-Base interactions energy: -128.751 where: short stacking energy: -63.321 Base-Backbone interact. energy: 0.152 local terms energy: -76.509239 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -167.633061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.633061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.633061 (E_RNA) where: Base-Base interactions energy: -95.067 where: short stacking energy: -53.018 Base-Backbone interact. energy: 0.101 local terms energy: -72.667251 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -180.094844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.094844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.094844 (E_RNA) where: Base-Base interactions energy: -107.565 where: short stacking energy: -55.536 Base-Backbone interact. energy: 0.346 local terms energy: -72.876145 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -93.474813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.474813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.474813 (E_RNA) where: Base-Base interactions energy: -36.002 where: short stacking energy: -21.921 Base-Backbone interact. energy: -0.744 local terms energy: -56.728541 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -1.073 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: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -83.147535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.147535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.147535 (E_RNA) where: Base-Base interactions energy: -30.398 where: short stacking energy: -26.152 Base-Backbone interact. energy: 0.047 local terms energy: -52.796699 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: 1.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -236.264224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.264224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.264224 (E_RNA) where: Base-Base interactions energy: -152.171 where: short stacking energy: -70.367 Base-Backbone interact. energy: -1.267 local terms energy: -82.826823 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -20.602 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: 126 Temperature: 0.950000 Total energy: -227.587546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.587546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.587546 (E_RNA) where: Base-Base interactions energy: -145.189 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.022 local terms energy: -82.377070 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -220.912519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.912519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.912519 (E_RNA) where: Base-Base interactions energy: -135.569 where: short stacking energy: -66.103 Base-Backbone interact. energy: -0.111 local terms energy: -85.232363 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -178.197643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.197643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.197643 (E_RNA) where: Base-Base interactions energy: -103.193 where: short stacking energy: -50.522 Base-Backbone interact. energy: 0.396 local terms energy: -75.400835 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -191.793487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.793487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.793487 (E_RNA) where: Base-Base interactions energy: -117.132 where: short stacking energy: -49.724 Base-Backbone interact. energy: -0.136 local terms energy: -74.525755 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -190.605522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.605522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.605522 (E_RNA) where: Base-Base interactions energy: -119.394 where: short stacking energy: -60.970 Base-Backbone interact. energy: -0.106 local terms energy: -71.105536 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -156.033963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.033963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.033963 (E_RNA) where: Base-Base interactions energy: -93.061 where: short stacking energy: -35.629 Base-Backbone interact. energy: -1.432 local terms energy: -61.541836 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -163.160043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.160043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.160043 (E_RNA) where: Base-Base interactions energy: -95.876 where: short stacking energy: -48.860 Base-Backbone interact. energy: -0.072 local terms energy: -67.211472 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -16.553 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: 126 Temperature: 1.300000 Total energy: -104.058459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.058459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.058459 (E_RNA) where: Base-Base interactions energy: -49.215 where: short stacking energy: -32.459 Base-Backbone interact. energy: 0.182 local terms energy: -55.025265 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -83.358982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.358982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.358982 (E_RNA) where: Base-Base interactions energy: -27.132 where: short stacking energy: -24.223 Base-Backbone interact. energy: -0.181 local terms energy: -56.045611 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -235.042856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.042856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.042856 (E_RNA) where: Base-Base interactions energy: -148.814 where: short stacking energy: -71.548 Base-Backbone interact. energy: -0.076 local terms energy: -86.152322 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -21.425 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: 127 Temperature: 0.950000 Total energy: -233.407377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.407377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.407377 (E_RNA) where: Base-Base interactions energy: -145.831 where: short stacking energy: -78.178 Base-Backbone interact. energy: -0.017 local terms energy: -87.559054 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -24.383 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -223.452096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.452096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.452096 (E_RNA) where: Base-Base interactions energy: -145.011 where: short stacking energy: -66.093 Base-Backbone interact. energy: -0.002 local terms energy: -78.439433 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -19.872 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: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -183.438366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.438366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.438366 (E_RNA) where: Base-Base interactions energy: -115.503 where: short stacking energy: -54.344 Base-Backbone interact. energy: -0.139 local terms energy: -67.796197 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -13.533 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: 127 Temperature: 1.100000 Total energy: -168.998844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.998844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.998844 (E_RNA) where: Base-Base interactions energy: -105.033 where: short stacking energy: -40.722 Base-Backbone interact. energy: -0.116 local terms energy: -63.849738 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -11.512 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -149.281873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.281873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.281873 (E_RNA) where: Base-Base interactions energy: -93.453 where: short stacking energy: -32.547 Base-Backbone interact. energy: -0.334 local terms energy: -55.495260 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -142.885565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.885565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.885565 (E_RNA) where: Base-Base interactions energy: -80.137 where: short stacking energy: -39.550 Base-Backbone interact. energy: -0.177 local terms energy: -62.572192 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -8.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -155.021950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.021950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.021950 (E_RNA) where: Base-Base interactions energy: -99.076 where: short stacking energy: -43.731 Base-Backbone interact. energy: -0.479 local terms energy: -55.467008 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -9.994 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: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -82.783319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.783319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.783319 (E_RNA) where: Base-Base interactions energy: -27.822 where: short stacking energy: -27.822 Base-Backbone interact. energy: -0.107 local terms energy: -54.854427 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -2.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -72.944743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.944743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.944743 (E_RNA) where: Base-Base interactions energy: -19.419 where: short stacking energy: -11.205 Base-Backbone interact. energy: -0.563 local terms energy: -52.962525 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: 1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -240.518837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.518837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.518837 (E_RNA) where: Base-Base interactions energy: -151.894 where: short stacking energy: -67.143 Base-Backbone interact. energy: -0.043 local terms energy: -88.581852 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -219.575706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.575706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.575706 (E_RNA) where: Base-Base interactions energy: -135.849 where: short stacking energy: -60.025 Base-Backbone interact. energy: -0.144 local terms energy: -83.583044 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -20.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -197.054347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.054347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.054347 (E_RNA) where: Base-Base interactions energy: -123.506 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.063 local terms energy: -73.485200 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -217.581596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.581596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.581596 (E_RNA) where: Base-Base interactions energy: -137.062 where: short stacking energy: -68.152 Base-Backbone interact. energy: 1.020 local terms energy: -81.539478 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -20.670 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -178.624661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.624661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.624661 (E_RNA) where: Base-Base interactions energy: -113.609 where: short stacking energy: -56.599 Base-Backbone interact. energy: -0.118 local terms energy: -64.896804 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -12.459 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: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -164.175701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.175701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.175701 (E_RNA) where: Base-Base interactions energy: -96.974 where: short stacking energy: -43.950 Base-Backbone interact. energy: 0.147 local terms energy: -67.348905 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -153.496776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.496776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.496776 (E_RNA) where: Base-Base interactions energy: -96.114 where: short stacking energy: -53.132 Base-Backbone interact. energy: -0.055 local terms energy: -57.327481 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -10.420 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -12.658 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: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -155.813862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.813862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.813862 (E_RNA) where: Base-Base interactions energy: -99.330 where: short stacking energy: -44.478 Base-Backbone interact. energy: -0.171 local terms energy: -56.313059 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -9.873 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -95.426311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.426311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.426311 (E_RNA) where: Base-Base interactions energy: -40.984 where: short stacking energy: -30.152 Base-Backbone interact. energy: 0.845 local terms energy: -55.287992 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -111.835560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.835560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.835560 (E_RNA) where: Base-Base interactions energy: -64.007 where: short stacking energy: -24.311 Base-Backbone interact. energy: 0.329 local terms energy: -48.157936 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: 3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -239.961154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.961154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.961154 (E_RNA) where: Base-Base interactions energy: -163.370 where: short stacking energy: -62.523 Base-Backbone interact. energy: -0.381 local terms energy: -76.209753 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -216.887159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.887159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.887159 (E_RNA) where: Base-Base interactions energy: -139.391 where: short stacking energy: -61.269 Base-Backbone interact. energy: -0.039 local terms energy: -77.457774 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -196.013859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.013859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.013859 (E_RNA) where: Base-Base interactions energy: -128.342 where: short stacking energy: -57.457 Base-Backbone interact. energy: -0.059 local terms energy: -67.612941 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -16.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -226.543139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.543139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.543139 (E_RNA) where: Base-Base interactions energy: -146.484 where: short stacking energy: -66.425 Base-Backbone interact. energy: -0.158 local terms energy: -79.901302 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -20.800 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -194.206375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.206375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.206375 (E_RNA) where: Base-Base interactions energy: -120.122 where: short stacking energy: -61.187 Base-Backbone interact. energy: -0.641 local terms energy: -73.443464 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -13.494 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: 129 Temperature: 1.150000 Total energy: -183.707013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.707013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.707013 (E_RNA) where: Base-Base interactions energy: -119.716 where: short stacking energy: -45.240 Base-Backbone interact. energy: -0.650 local terms energy: -63.341105 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -4.603 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -148.126036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.126036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.126036 (E_RNA) where: Base-Base interactions energy: -90.234 where: short stacking energy: -43.654 Base-Backbone interact. energy: -0.114 local terms energy: -57.777986 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -5.897 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -9.542 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -143.212191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.212191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.212191 (E_RNA) where: Base-Base interactions energy: -81.263 where: short stacking energy: -40.019 Base-Backbone interact. energy: -0.414 local terms energy: -61.534701 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -90.573297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.573297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.573297 (E_RNA) where: Base-Base interactions energy: -39.586 where: short stacking energy: -30.135 Base-Backbone interact. energy: -0.158 local terms energy: -50.829825 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -4.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -145.042649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.042649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.042649 (E_RNA) where: Base-Base interactions energy: -87.848 where: short stacking energy: -43.256 Base-Backbone interact. energy: -0.182 local terms energy: -57.012515 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -12.139 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -224.745921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.745921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.745921 (E_RNA) where: Base-Base interactions energy: -141.554 where: short stacking energy: -69.985 Base-Backbone interact. energy: -0.051 local terms energy: -83.140774 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -234.907680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.907680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.907680 (E_RNA) where: Base-Base interactions energy: -151.210 where: short stacking energy: -71.589 Base-Backbone interact. energy: -0.007 local terms energy: -83.690661 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -220.974960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.974960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.974960 (E_RNA) where: Base-Base interactions energy: -144.251 where: short stacking energy: -66.823 Base-Backbone interact. energy: -0.014 local terms energy: -76.709799 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -203.527630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.527630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.527630 (E_RNA) where: Base-Base interactions energy: -120.346 where: short stacking energy: -54.524 Base-Backbone interact. energy: -0.085 local terms energy: -83.096338 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -176.400653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.400653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.400653 (E_RNA) where: Base-Base interactions energy: -105.136 where: short stacking energy: -54.164 Base-Backbone interact. energy: 0.114 local terms energy: -71.378377 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -12.162 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -167.318942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.318942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.318942 (E_RNA) where: Base-Base interactions energy: -104.392 where: short stacking energy: -46.998 Base-Backbone interact. energy: -1.154 local terms energy: -61.772883 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -152.790280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.790280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.790280 (E_RNA) where: Base-Base interactions energy: -91.043 where: short stacking energy: -46.985 Base-Backbone interact. energy: 0.333 local terms energy: -62.080461 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -143.655962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.655962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.655962 (E_RNA) where: Base-Base interactions energy: -83.461 where: short stacking energy: -45.156 Base-Backbone interact. energy: -0.229 local terms energy: -59.965349 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -145.874678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.874678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.874678 (E_RNA) where: Base-Base interactions energy: -95.376 where: short stacking energy: -40.655 Base-Backbone interact. energy: 0.298 local terms energy: -50.796470 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -11.538 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -74.262507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.262507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.262507 (E_RNA) where: Base-Base interactions energy: -21.846 where: short stacking energy: -16.878 Base-Backbone interact. energy: -0.082 local terms energy: -52.334404 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -232.042245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.042245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.042245 (E_RNA) where: Base-Base interactions energy: -151.176 where: short stacking energy: -67.229 Base-Backbone interact. energy: -0.023 local terms energy: -80.842719 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -19.738 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -229.920682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.920682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.920682 (E_RNA) where: Base-Base interactions energy: -146.832 where: short stacking energy: -68.369 Base-Backbone interact. energy: 0.276 local terms energy: -83.364634 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -19.487 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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -218.367871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.367871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.367871 (E_RNA) where: Base-Base interactions energy: -145.167 where: short stacking energy: -62.106 Base-Backbone interact. energy: -0.172 local terms energy: -73.029081 where: bonds (distance) C4'-P energy: -8.089 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -219.089869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.089869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.089869 (E_RNA) where: Base-Base interactions energy: -137.224 where: short stacking energy: -69.434 Base-Backbone interact. energy: -0.101 local terms energy: -81.764375 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -12.150 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -181.881938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.881938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.881938 (E_RNA) where: Base-Base interactions energy: -118.603 where: short stacking energy: -52.702 Base-Backbone interact. energy: -0.001 local terms energy: -63.277773 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -13.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -165.837982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.837982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.837982 (E_RNA) where: Base-Base interactions energy: -105.076 where: short stacking energy: -43.098 Base-Backbone interact. energy: -0.287 local terms energy: -60.475306 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -180.131798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.131798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.131798 (E_RNA) where: Base-Base interactions energy: -112.729 where: short stacking energy: -54.467 Base-Backbone interact. energy: 0.109 local terms energy: -67.511984 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -155.579011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.579011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.579011 (E_RNA) where: Base-Base interactions energy: -91.064 where: short stacking energy: -53.308 Base-Backbone interact. energy: 1.763 local terms energy: -66.278351 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -143.534747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.534747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.534747 (E_RNA) where: Base-Base interactions energy: -79.744 where: short stacking energy: -43.959 Base-Backbone interact. energy: -0.374 local terms energy: -63.416246 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -77.394880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.394880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.394880 (E_RNA) where: Base-Base interactions energy: -23.584 where: short stacking energy: -22.319 Base-Backbone interact. energy: -0.693 local terms energy: -53.118158 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -6.246 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: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -240.227053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.227053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.227053 (E_RNA) where: Base-Base interactions energy: -152.087 where: short stacking energy: -77.824 Base-Backbone interact. energy: -0.233 local terms energy: -87.906270 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -23.443 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: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -227.247585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.247585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.247585 (E_RNA) where: Base-Base interactions energy: -140.073 where: short stacking energy: -56.811 Base-Backbone interact. energy: -0.083 local terms energy: -87.090801 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -225.699308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.699308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.699308 (E_RNA) where: Base-Base interactions energy: -143.181 where: short stacking energy: -67.201 Base-Backbone interact. energy: -0.081 local terms energy: -82.437342 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -211.797180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.797180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.797180 (E_RNA) where: Base-Base interactions energy: -133.756 where: short stacking energy: -54.163 Base-Backbone interact. energy: -0.125 local terms energy: -77.916015 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -173.908801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.908801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.908801 (E_RNA) where: Base-Base interactions energy: -108.345 where: short stacking energy: -52.234 Base-Backbone interact. energy: 0.551 local terms energy: -66.115256 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -10.922 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: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -164.816221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.816221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.816221 (E_RNA) where: Base-Base interactions energy: -99.177 where: short stacking energy: -55.007 Base-Backbone interact. energy: -0.044 local terms energy: -65.594999 where: bonds (distance) C4'-P energy: -10.411 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -5.734 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: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -178.109535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.109535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.109535 (E_RNA) where: Base-Base interactions energy: -106.793 where: short stacking energy: -57.660 Base-Backbone interact. energy: -1.496 local terms energy: -69.820746 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -145.956920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.956920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.956920 (E_RNA) where: Base-Base interactions energy: -85.988 where: short stacking energy: -36.624 Base-Backbone interact. energy: -0.041 local terms energy: -59.928256 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -93.112409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.112409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.112409 (E_RNA) where: Base-Base interactions energy: -44.348 where: short stacking energy: -28.601 Base-Backbone interact. energy: -0.155 local terms energy: -48.609202 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: 0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -118.570680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.570680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.570680 (E_RNA) where: Base-Base interactions energy: -75.489 where: short stacking energy: -26.020 Base-Backbone interact. energy: -1.782 local terms energy: -41.300300 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -9.492 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -5.678 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: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -243.574179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.574179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.574179 (E_RNA) where: Base-Base interactions energy: -158.006 where: short stacking energy: -78.705 Base-Backbone interact. energy: -0.280 local terms energy: -85.288325 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -216.909520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.909520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.909520 (E_RNA) where: Base-Base interactions energy: -145.683 where: short stacking energy: -64.484 Base-Backbone interact. energy: 1.029 local terms energy: -72.255912 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -9.133 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -228.432181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.432181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.432181 (E_RNA) where: Base-Base interactions energy: -152.961 where: short stacking energy: -71.481 Base-Backbone interact. energy: -0.003 local terms energy: -75.468947 where: bonds (distance) C4'-P energy: -6.246 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -218.761706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.761706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.761706 (E_RNA) where: Base-Base interactions energy: -139.964 where: short stacking energy: -68.882 Base-Backbone interact. energy: -0.243 local terms energy: -78.554764 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -183.517073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.517073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.517073 (E_RNA) where: Base-Base interactions energy: -110.014 where: short stacking energy: -52.997 Base-Backbone interact. energy: -0.027 local terms energy: -73.475961 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -15.165 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: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -182.741158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.741158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.741158 (E_RNA) where: Base-Base interactions energy: -111.430 where: short stacking energy: -49.479 Base-Backbone interact. energy: -0.070 local terms energy: -71.241782 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -9.024 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -169.599457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.599457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.599457 (E_RNA) where: Base-Base interactions energy: -104.970 where: short stacking energy: -49.621 Base-Backbone interact. energy: -0.991 local terms energy: -63.638479 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -9.468 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: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -169.276982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.276982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.276982 (E_RNA) where: Base-Base interactions energy: -110.516 where: short stacking energy: -40.619 Base-Backbone interact. energy: -0.325 local terms energy: -58.435547 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -10.435 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -10.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -87.602131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.602131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.602131 (E_RNA) where: Base-Base interactions energy: -37.890 where: short stacking energy: -37.890 Base-Backbone interact. energy: 0.974 local terms energy: -50.686476 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -8.016 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -6.265 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: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -78.301450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.301450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.301450 (E_RNA) where: Base-Base interactions energy: -33.248 where: short stacking energy: -20.671 Base-Backbone interact. energy: -1.280 local terms energy: -43.772740 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -8.824 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: 3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -226.554453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.554453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.554453 (E_RNA) where: Base-Base interactions energy: -150.574 where: short stacking energy: -64.962 Base-Backbone interact. energy: -0.249 local terms energy: -75.731238 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -239.751179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.751179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.751179 (E_RNA) where: Base-Base interactions energy: -158.854 where: short stacking energy: -74.951 Base-Backbone interact. energy: -0.004 local terms energy: -80.893472 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -230.904676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.904676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.904676 (E_RNA) where: Base-Base interactions energy: -147.865 where: short stacking energy: -66.701 Base-Backbone interact. energy: 0.205 local terms energy: -83.244895 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -21.253 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: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -219.651315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.651315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.651315 (E_RNA) where: Base-Base interactions energy: -138.038 where: short stacking energy: -63.923 Base-Backbone interact. energy: -0.004 local terms energy: -81.609963 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -22.473 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -161.396814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.396814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.396814 (E_RNA) where: Base-Base interactions energy: -105.316 where: short stacking energy: -50.551 Base-Backbone interact. energy: 0.374 local terms energy: -56.454664 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -11.363 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -8.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -163.365272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.365272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.365272 (E_RNA) where: Base-Base interactions energy: -101.153 where: short stacking energy: -58.165 Base-Backbone interact. energy: -0.008 local terms energy: -62.204017 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -168.417685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.417685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.417685 (E_RNA) where: Base-Base interactions energy: -99.547 where: short stacking energy: -46.344 Base-Backbone interact. energy: -0.282 local terms energy: -68.588865 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -13.222 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: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -147.239698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.239698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.239698 (E_RNA) where: Base-Base interactions energy: -89.434 where: short stacking energy: -43.702 Base-Backbone interact. energy: -0.096 local terms energy: -57.709494 where: bonds (distance) C4'-P energy: -8.963 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -79.305205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.305205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.305205 (E_RNA) where: Base-Base interactions energy: -27.514 where: short stacking energy: -24.079 Base-Backbone interact. energy: -0.500 local terms energy: -51.291696 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -82.400385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.400385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.400385 (E_RNA) where: Base-Base interactions energy: -22.575 where: short stacking energy: -22.575 Base-Backbone interact. energy: -0.150 local terms energy: -59.675640 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -233.677951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.677951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.677951 (E_RNA) where: Base-Base interactions energy: -152.444 where: short stacking energy: -74.764 Base-Backbone interact. energy: -0.099 local terms energy: -81.134602 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -238.619141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.619141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.619141 (E_RNA) where: Base-Base interactions energy: -157.087 where: short stacking energy: -77.845 Base-Backbone interact. energy: -0.083 local terms energy: -81.449302 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -226.464802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.464802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.464802 (E_RNA) where: Base-Base interactions energy: -143.257 where: short stacking energy: -65.937 Base-Backbone interact. energy: -0.008 local terms energy: -83.199373 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -20.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -222.867163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.867163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.867163 (E_RNA) where: Base-Base interactions energy: -139.889 where: short stacking energy: -68.257 Base-Backbone interact. energy: -0.115 local terms energy: -82.863070 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -174.547137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.547137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.547137 (E_RNA) where: Base-Base interactions energy: -115.493 where: short stacking energy: -46.963 Base-Backbone interact. energy: 0.385 local terms energy: -59.439410 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -182.451590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.451590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.451590 (E_RNA) where: Base-Base interactions energy: -123.287 where: short stacking energy: -46.078 Base-Backbone interact. energy: -0.063 local terms energy: -59.100889 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -160.527758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.527758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.527758 (E_RNA) where: Base-Base interactions energy: -95.142 where: short stacking energy: -46.851 Base-Backbone interact. energy: -0.175 local terms energy: -65.210987 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -11.749 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: 135 Temperature: 1.250000 Total energy: -144.448771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.448771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.448771 (E_RNA) where: Base-Base interactions energy: -95.721 where: short stacking energy: -37.320 Base-Backbone interact. energy: 6.945 local terms energy: -55.672368 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -10.100 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -5.392 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: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -83.344520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.344520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.344520 (E_RNA) where: Base-Base interactions energy: -33.098 where: short stacking energy: -24.354 Base-Backbone interact. energy: -0.728 local terms energy: -49.518714 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -83.545426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.545426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.545426 (E_RNA) where: Base-Base interactions energy: -29.760 where: short stacking energy: -24.837 Base-Backbone interact. energy: 2.939 local terms energy: -56.724195 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -10.027 flat angles P-C4'-P energy: -11.111 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: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -233.371041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.371041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.371041 (E_RNA) where: Base-Base interactions energy: -150.719 where: short stacking energy: -75.082 Base-Backbone interact. energy: -0.021 local terms energy: -82.631370 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -225.278710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.278710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.278710 (E_RNA) where: Base-Base interactions energy: -145.755 where: short stacking energy: -70.675 Base-Backbone interact. energy: -0.210 local terms energy: -79.313730 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -224.081838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.081838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.081838 (E_RNA) where: Base-Base interactions energy: -140.620 where: short stacking energy: -67.132 Base-Backbone interact. energy: -0.049 local terms energy: -83.413441 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -18.403 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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -217.583750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.583750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.583750 (E_RNA) where: Base-Base interactions energy: -143.581 where: short stacking energy: -63.526 Base-Backbone interact. energy: -0.083 local terms energy: -73.919850 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -11.273 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: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -187.641392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.641392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.641392 (E_RNA) where: Base-Base interactions energy: -113.132 where: short stacking energy: -58.460 Base-Backbone interact. energy: -0.171 local terms energy: -74.338900 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -177.481000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.481000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.481000 (E_RNA) where: Base-Base interactions energy: -122.050 where: short stacking energy: -53.021 Base-Backbone interact. energy: 0.666 local terms energy: -56.097600 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -4.333 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: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -181.243724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.243724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.243724 (E_RNA) where: Base-Base interactions energy: -114.145 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.170 local terms energy: -66.929338 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -6.391 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: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -138.008673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.008673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.008673 (E_RNA) where: Base-Base interactions energy: -84.364 where: short stacking energy: -36.177 Base-Backbone interact. energy: -0.294 local terms energy: -53.349830 where: bonds (distance) C4'-P energy: -9.943 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -81.728412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.728412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.728412 (E_RNA) where: Base-Base interactions energy: -24.027 where: short stacking energy: -17.017 Base-Backbone interact. energy: -0.166 local terms energy: -57.535424 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: 1.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -79.798081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.798081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.798081 (E_RNA) where: Base-Base interactions energy: -22.929 where: short stacking energy: -20.305 Base-Backbone interact. energy: -0.282 local terms energy: -56.587121 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -8.226 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -233.840599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.840599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.840599 (E_RNA) where: Base-Base interactions energy: -147.287 where: short stacking energy: -71.048 Base-Backbone interact. energy: -0.004 local terms energy: -86.550176 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -243.149145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.149145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.149145 (E_RNA) where: Base-Base interactions energy: -157.868 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.038 local terms energy: -85.243174 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -230.578908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.578908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.578908 (E_RNA) where: Base-Base interactions energy: -145.372 where: short stacking energy: -67.571 Base-Backbone interact. energy: 0.675 local terms energy: -85.881619 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -176.907792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.907792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.907792 (E_RNA) where: Base-Base interactions energy: -110.691 where: short stacking energy: -49.706 Base-Backbone interact. energy: -0.230 local terms energy: -65.986953 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.866 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: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -208.317880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.317880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.317880 (E_RNA) where: Base-Base interactions energy: -134.393 where: short stacking energy: -58.733 Base-Backbone interact. energy: -0.006 local terms energy: -73.919293 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -19.568 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: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -168.334829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.334829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.334829 (E_RNA) where: Base-Base interactions energy: -111.106 where: short stacking energy: -49.354 Base-Backbone interact. energy: -0.007 local terms energy: -57.221812 where: bonds (distance) C4'-P energy: -9.078 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -175.616910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.616910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.616910 (E_RNA) where: Base-Base interactions energy: -101.524 where: short stacking energy: -47.963 Base-Backbone interact. energy: -0.018 local terms energy: -74.075133 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -14.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -159.432091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.432091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.432091 (E_RNA) where: Base-Base interactions energy: -88.738 where: short stacking energy: -45.238 Base-Backbone interact. energy: -0.446 local terms energy: -70.247566 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -90.637699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.637699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.637699 (E_RNA) where: Base-Base interactions energy: -32.455 where: short stacking energy: -27.516 Base-Backbone interact. energy: -0.074 local terms energy: -58.108503 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -77.075447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.075447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.075447 (E_RNA) where: Base-Base interactions energy: -27.435 where: short stacking energy: -17.298 Base-Backbone interact. energy: -0.089 local terms energy: -49.551875 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -241.208915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.208915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.208915 (E_RNA) where: Base-Base interactions energy: -158.820 where: short stacking energy: -75.532 Base-Backbone interact. energy: -0.004 local terms energy: -82.385028 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -221.343336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.343336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.343336 (E_RNA) where: Base-Base interactions energy: -145.280 where: short stacking energy: -65.187 Base-Backbone interact. energy: -0.026 local terms energy: -76.037540 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -20.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -223.355160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.355160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.355160 (E_RNA) where: Base-Base interactions energy: -144.884 where: short stacking energy: -66.450 Base-Backbone interact. energy: -0.005 local terms energy: -78.466702 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -184.673448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.673448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.673448 (E_RNA) where: Base-Base interactions energy: -116.265 where: short stacking energy: -57.339 Base-Backbone interact. energy: -0.026 local terms energy: -68.382800 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -4.005 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -218.212550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.212550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.212550 (E_RNA) where: Base-Base interactions energy: -137.668 where: short stacking energy: -66.874 Base-Backbone interact. energy: -0.179 local terms energy: -80.364957 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -179.496871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.496871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.496871 (E_RNA) where: Base-Base interactions energy: -108.320 where: short stacking energy: -50.235 Base-Backbone interact. energy: -0.702 local terms energy: -70.474685 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -18.828 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: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -168.282992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.282992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.282992 (E_RNA) where: Base-Base interactions energy: -104.718 where: short stacking energy: -53.195 Base-Backbone interact. energy: -0.546 local terms energy: -63.019616 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -160.871035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.871035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.871035 (E_RNA) where: Base-Base interactions energy: -91.811 where: short stacking energy: -49.247 Base-Backbone interact. energy: -0.004 local terms energy: -69.056180 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -14.840 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -91.747790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.747790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.747790 (E_RNA) where: Base-Base interactions energy: -38.264 where: short stacking energy: -23.110 Base-Backbone interact. energy: -0.184 local terms energy: -53.299718 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -94.467676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.467676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.467676 (E_RNA) where: Base-Base interactions energy: -36.380 where: short stacking energy: -20.149 Base-Backbone interact. energy: -0.166 local terms energy: -57.921638 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -228.480941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.480941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.480941 (E_RNA) where: Base-Base interactions energy: -151.444 where: short stacking energy: -71.319 Base-Backbone interact. energy: -0.038 local terms energy: -76.999631 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -222.098797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.098797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.098797 (E_RNA) where: Base-Base interactions energy: -141.319 where: short stacking energy: -67.834 Base-Backbone interact. energy: -0.001 local terms energy: -80.778895 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -212.896803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.896803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.896803 (E_RNA) where: Base-Base interactions energy: -137.136 where: short stacking energy: -66.172 Base-Backbone interact. energy: -0.004 local terms energy: -75.757346 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -22.905 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: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -209.401468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.401468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.401468 (E_RNA) where: Base-Base interactions energy: -145.703 where: short stacking energy: -67.053 Base-Backbone interact. energy: -0.054 local terms energy: -63.644636 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -10.264 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: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -173.250635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.250635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.250635 (E_RNA) where: Base-Base interactions energy: -100.469 where: short stacking energy: -54.591 Base-Backbone interact. energy: -0.247 local terms energy: -72.534488 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -9.279 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -178.701966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.701966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.701966 (E_RNA) where: Base-Base interactions energy: -112.853 where: short stacking energy: -55.601 Base-Backbone interact. energy: -0.071 local terms energy: -65.777286 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -11.161 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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -155.344259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.344259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.344259 (E_RNA) where: Base-Base interactions energy: -96.443 where: short stacking energy: -42.657 Base-Backbone interact. energy: -0.028 local terms energy: -58.873376 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -8.356 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: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -157.221646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.221646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.221646 (E_RNA) where: Base-Base interactions energy: -89.019 where: short stacking energy: -47.633 Base-Backbone interact. energy: -0.109 local terms energy: -68.093463 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -76.976557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.976557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.976557 (E_RNA) where: Base-Base interactions energy: -26.180 where: short stacking energy: -24.685 Base-Backbone interact. energy: -0.893 local terms energy: -49.903303 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -83.408966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.408966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.408966 (E_RNA) where: Base-Base interactions energy: -42.483 where: short stacking energy: -19.118 Base-Backbone interact. energy: -0.437 local terms energy: -40.488955 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -3.547 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: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -239.261477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.261477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.261477 (E_RNA) where: Base-Base interactions energy: -154.195 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.007 local terms energy: -85.059374 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -225.196907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.196907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.196907 (E_RNA) where: Base-Base interactions energy: -143.301 where: short stacking energy: -68.322 Base-Backbone interact. energy: -0.034 local terms energy: -81.861950 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -207.592151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.592151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.592151 (E_RNA) where: Base-Base interactions energy: -133.934 where: short stacking energy: -65.895 Base-Backbone interact. energy: -0.000 local terms energy: -73.657840 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -205.550393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.550393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.550393 (E_RNA) where: Base-Base interactions energy: -130.385 where: short stacking energy: -64.674 Base-Backbone interact. energy: -0.009 local terms energy: -75.156408 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -183.138614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.138614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.138614 (E_RNA) where: Base-Base interactions energy: -116.525 where: short stacking energy: -52.170 Base-Backbone interact. energy: 1.072 local terms energy: -67.684910 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -159.322192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.322192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.322192 (E_RNA) where: Base-Base interactions energy: -95.347 where: short stacking energy: -43.736 Base-Backbone interact. energy: 0.593 local terms energy: -64.568120 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -12.443 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: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -155.670396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.670396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.670396 (E_RNA) where: Base-Base interactions energy: -88.028 where: short stacking energy: -41.134 Base-Backbone interact. energy: -0.056 local terms energy: -67.586425 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -11.692 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: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -167.979800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.979800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.979800 (E_RNA) where: Base-Base interactions energy: -106.841 where: short stacking energy: -52.198 Base-Backbone interact. energy: -1.027 local terms energy: -60.111908 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -84.051473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.051473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.051473 (E_RNA) where: Base-Base interactions energy: -29.014 where: short stacking energy: -22.887 Base-Backbone interact. energy: 0.935 local terms energy: -55.972930 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -78.545413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.545413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.545413 (E_RNA) where: Base-Base interactions energy: -32.363 where: short stacking energy: -25.432 Base-Backbone interact. energy: -0.052 local terms energy: -46.131040 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -11.128 flat angles P-C4'-P energy: -5.640 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: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -239.960597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.960597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.960597 (E_RNA) where: Base-Base interactions energy: -153.415 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.001 local terms energy: -86.545277 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -233.466828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.466828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.466828 (E_RNA) where: Base-Base interactions energy: -151.593 where: short stacking energy: -75.679 Base-Backbone interact. energy: -0.261 local terms energy: -81.612748 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -222.249067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.249067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.249067 (E_RNA) where: Base-Base interactions energy: -142.569 where: short stacking energy: -66.171 Base-Backbone interact. energy: -0.007 local terms energy: -79.672512 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -10.421 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -22.051 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: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -211.263778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.263778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.263778 (E_RNA) where: Base-Base interactions energy: -129.808 where: short stacking energy: -60.612 Base-Backbone interact. energy: -0.012 local terms energy: -81.443450 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -175.347807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.347807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.347807 (E_RNA) where: Base-Base interactions energy: -111.389 where: short stacking energy: -40.660 Base-Backbone interact. energy: -0.210 local terms energy: -63.749456 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -11.983 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: 141 Temperature: 1.150000 Total energy: -178.370164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.370164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.370164 (E_RNA) where: Base-Base interactions energy: -108.923 where: short stacking energy: -48.770 Base-Backbone interact. energy: 0.325 local terms energy: -69.772865 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -153.862158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.862158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.862158 (E_RNA) where: Base-Base interactions energy: -84.249 where: short stacking energy: -48.147 Base-Backbone interact. energy: -0.190 local terms energy: -69.422669 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -13.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -156.667790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.667790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.667790 (E_RNA) where: Base-Base interactions energy: -91.432 where: short stacking energy: -45.307 Base-Backbone interact. energy: 1.201 local terms energy: -66.437095 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -92.561527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.561527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.561527 (E_RNA) where: Base-Base interactions energy: -44.112 where: short stacking energy: -28.128 Base-Backbone interact. energy: 0.910 local terms energy: -49.359054 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -5.224 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: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -79.997391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.997391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.997391 (E_RNA) where: Base-Base interactions energy: -32.414 where: short stacking energy: -18.043 Base-Backbone interact. energy: -0.373 local terms energy: -47.210659 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -9.868 flat angles P-C4'-P energy: -8.089 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: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -238.903862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.903862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.903862 (E_RNA) where: Base-Base interactions energy: -149.392 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.002 local terms energy: -89.510119 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -228.117761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.117761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.117761 (E_RNA) where: Base-Base interactions energy: -143.141 where: short stacking energy: -71.792 Base-Backbone interact. energy: -0.023 local terms energy: -84.954490 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -232.215642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.215642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.215642 (E_RNA) where: Base-Base interactions energy: -145.356 where: short stacking energy: -74.373 Base-Backbone interact. energy: -0.001 local terms energy: -86.858620 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -210.521628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.521628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.521628 (E_RNA) where: Base-Base interactions energy: -137.942 where: short stacking energy: -64.138 Base-Backbone interact. energy: -0.593 local terms energy: -71.986621 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -183.912823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.912823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.912823 (E_RNA) where: Base-Base interactions energy: -113.251 where: short stacking energy: -53.655 Base-Backbone interact. energy: -0.043 local terms energy: -70.618699 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -14.071 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: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -166.441515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.441515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.441515 (E_RNA) where: Base-Base interactions energy: -111.579 where: short stacking energy: -49.676 Base-Backbone interact. energy: 6.172 local terms energy: -61.034393 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -158.772645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.772645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.772645 (E_RNA) where: Base-Base interactions energy: -100.910 where: short stacking energy: -36.608 Base-Backbone interact. energy: -0.416 local terms energy: -57.446549 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -3.819 tors. eta vs tors. theta energy: -5.745 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: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -170.526856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.526856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.526856 (E_RNA) where: Base-Base interactions energy: -96.822 where: short stacking energy: -51.777 Base-Backbone interact. energy: -0.010 local terms energy: -73.694242 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -91.035240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.035240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.035240 (E_RNA) where: Base-Base interactions energy: -34.929 where: short stacking energy: -28.380 Base-Backbone interact. energy: -0.213 local terms energy: -55.893326 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: 1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -80.439032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.439032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.439032 (E_RNA) where: Base-Base interactions energy: -31.403 where: short stacking energy: -16.599 Base-Backbone interact. energy: 0.206 local terms energy: -49.241645 where: bonds (distance) C4'-P energy: -12.308 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -7.404 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: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -236.276762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.276762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.276762 (E_RNA) where: Base-Base interactions energy: -151.961 where: short stacking energy: -76.468 Base-Backbone interact. energy: -0.043 local terms energy: -84.272526 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -235.324305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.324305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.324305 (E_RNA) where: Base-Base interactions energy: -151.603 where: short stacking energy: -75.171 Base-Backbone interact. energy: -0.048 local terms energy: -83.673281 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -221.413239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.413239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.413239 (E_RNA) where: Base-Base interactions energy: -133.716 where: short stacking energy: -63.810 Base-Backbone interact. energy: -0.012 local terms energy: -87.684795 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -220.266950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.266950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.266950 (E_RNA) where: Base-Base interactions energy: -145.571 where: short stacking energy: -67.020 Base-Backbone interact. energy: -0.008 local terms energy: -74.687121 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -14.099 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: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -179.969636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.969636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.969636 (E_RNA) where: Base-Base interactions energy: -108.511 where: short stacking energy: -52.654 Base-Backbone interact. energy: -0.168 local terms energy: -71.290354 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -166.654657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.654657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.654657 (E_RNA) where: Base-Base interactions energy: -102.136 where: short stacking energy: -45.794 Base-Backbone interact. energy: 1.024 local terms energy: -65.542443 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -9.957 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -12.343 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -169.902156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.902156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.902156 (E_RNA) where: Base-Base interactions energy: -104.173 where: short stacking energy: -37.655 Base-Backbone interact. energy: 0.327 local terms energy: -66.055706 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -7.908 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -167.208953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.208953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.208953 (E_RNA) where: Base-Base interactions energy: -102.947 where: short stacking energy: -44.070 Base-Backbone interact. energy: -0.595 local terms energy: -63.666693 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -5.524 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: 143 Temperature: 1.300000 Total energy: -81.879098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.879098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.879098 (E_RNA) where: Base-Base interactions energy: -32.265 where: short stacking energy: -27.072 Base-Backbone interact. energy: -0.259 local terms energy: -49.354913 where: bonds (distance) C4'-P energy: -5.364 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -78.183586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.183586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.183586 (E_RNA) where: Base-Base interactions energy: -25.917 where: short stacking energy: -14.046 Base-Backbone interact. energy: 0.372 local terms energy: -52.638082 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -232.987519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.987519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.987519 (E_RNA) where: Base-Base interactions energy: -152.865 where: short stacking energy: -67.002 Base-Backbone interact. energy: -0.088 local terms energy: -80.034348 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -205.921104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.921104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.921104 (E_RNA) where: Base-Base interactions energy: -133.638 where: short stacking energy: -59.094 Base-Backbone interact. energy: -0.018 local terms energy: -72.265010 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -229.292292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.292292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.292292 (E_RNA) where: Base-Base interactions energy: -144.695 where: short stacking energy: -65.741 Base-Backbone interact. energy: -0.078 local terms energy: -84.519085 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -198.106373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.106373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.106373 (E_RNA) where: Base-Base interactions energy: -126.330 where: short stacking energy: -58.381 Base-Backbone interact. energy: 0.288 local terms energy: -72.064331 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -10.060 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: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -179.944878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.944878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.944878 (E_RNA) where: Base-Base interactions energy: -110.978 where: short stacking energy: -62.467 Base-Backbone interact. energy: -0.628 local terms energy: -68.339330 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -9.704 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -16.801 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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -165.009729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.009729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.009729 (E_RNA) where: Base-Base interactions energy: -107.486 where: short stacking energy: -59.284 Base-Backbone interact. energy: 1.585 local terms energy: -59.108442 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -166.994352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.994352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.994352 (E_RNA) where: Base-Base interactions energy: -106.825 where: short stacking energy: -48.197 Base-Backbone interact. energy: -0.327 local terms energy: -59.841881 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -16.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -163.781738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.781738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.781738 (E_RNA) where: Base-Base interactions energy: -97.750 where: short stacking energy: -48.455 Base-Backbone interact. energy: 0.711 local terms energy: -66.743170 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -14.383 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: 144 Temperature: 1.300000 Total energy: -93.013238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.013238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.013238 (E_RNA) where: Base-Base interactions energy: -45.690 where: short stacking energy: -24.837 Base-Backbone interact. energy: -0.077 local terms energy: -47.245624 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: 0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -79.187086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.187086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.187086 (E_RNA) where: Base-Base interactions energy: -31.157 where: short stacking energy: -20.588 Base-Backbone interact. energy: -0.368 local terms energy: -47.661595 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -3.818 tors. eta vs tors. theta energy: 3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -225.173321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.173321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.173321 (E_RNA) where: Base-Base interactions energy: -145.796 where: short stacking energy: -71.414 Base-Backbone interact. energy: -0.073 local terms energy: -79.304726 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -234.410196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.410196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.410196 (E_RNA) where: Base-Base interactions energy: -150.687 where: short stacking energy: -69.820 Base-Backbone interact. energy: -0.104 local terms energy: -83.619282 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -223.904776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.904776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.904776 (E_RNA) where: Base-Base interactions energy: -144.634 where: short stacking energy: -66.853 Base-Backbone interact. energy: -0.094 local terms energy: -79.177114 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -210.438129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.438129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.438129 (E_RNA) where: Base-Base interactions energy: -130.539 where: short stacking energy: -63.274 Base-Backbone interact. energy: -0.141 local terms energy: -79.758793 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -180.151011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.151011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.151011 (E_RNA) where: Base-Base interactions energy: -114.125 where: short stacking energy: -60.249 Base-Backbone interact. energy: -0.199 local terms energy: -65.827317 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -175.832895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.832895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.832895 (E_RNA) where: Base-Base interactions energy: -121.505 where: short stacking energy: -51.066 Base-Backbone interact. energy: -0.801 local terms energy: -53.526915 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -10.758 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -8.015 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: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -159.092572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.092572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.092572 (E_RNA) where: Base-Base interactions energy: -104.659 where: short stacking energy: -45.552 Base-Backbone interact. energy: -0.422 local terms energy: -54.012200 where: bonds (distance) C4'-P energy: -9.097 bonds (distance) P-C4' energy: -9.583 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -175.065959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.065959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.065959 (E_RNA) where: Base-Base interactions energy: -111.933 where: short stacking energy: -46.899 Base-Backbone interact. energy: -0.634 local terms energy: -62.498507 where: bonds (distance) C4'-P energy: -6.844 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -13.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -90.689125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.689125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.689125 (E_RNA) where: Base-Base interactions energy: -37.869 where: short stacking energy: -21.782 Base-Backbone interact. energy: 0.170 local terms energy: -52.989496 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -83.392162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.392162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.392162 (E_RNA) where: Base-Base interactions energy: -39.233 where: short stacking energy: -23.317 Base-Backbone interact. energy: -0.562 local terms energy: -43.597123 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: 1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -234.466941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.466941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.466941 (E_RNA) where: Base-Base interactions energy: -151.986 where: short stacking energy: -69.857 Base-Backbone interact. energy: -0.027 local terms energy: -82.454017 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -225.397765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.397765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.397765 (E_RNA) where: Base-Base interactions energy: -147.889 where: short stacking energy: -68.529 Base-Backbone interact. energy: 0.169 local terms energy: -77.677531 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -233.986005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.986005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.986005 (E_RNA) where: Base-Base interactions energy: -145.935 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.190 local terms energy: -87.861103 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -206.833775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.833775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.833775 (E_RNA) where: Base-Base interactions energy: -130.607 where: short stacking energy: -51.211 Base-Backbone interact. energy: -0.115 local terms energy: -76.111933 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -184.779593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.779593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.779593 (E_RNA) where: Base-Base interactions energy: -116.553 where: short stacking energy: -45.549 Base-Backbone interact. energy: -0.920 local terms energy: -67.306054 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -154.634892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.634892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.634892 (E_RNA) where: Base-Base interactions energy: -94.950 where: short stacking energy: -39.472 Base-Backbone interact. energy: -0.126 local terms energy: -59.558764 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -6.674 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: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -165.440136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440136 (E_RNA) where: Base-Base interactions energy: -95.654 where: short stacking energy: -44.028 Base-Backbone interact. energy: -0.275 local terms energy: -69.510655 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -14.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -157.908176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.908176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.908176 (E_RNA) where: Base-Base interactions energy: -109.157 where: short stacking energy: -47.108 Base-Backbone interact. energy: -0.724 local terms energy: -48.026824 where: bonds (distance) C4'-P energy: -8.197 bonds (distance) P-C4' energy: -7.834 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -9.319 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: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -95.945614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.945614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.945614 (E_RNA) where: Base-Base interactions energy: -34.512 where: short stacking energy: -30.650 Base-Backbone interact. energy: 1.988 local terms energy: -63.421834 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -7.070 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: 146 Temperature: 1.350000 Total energy: -84.660343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.660343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.660343 (E_RNA) where: Base-Base interactions energy: -28.763 where: short stacking energy: -23.026 Base-Backbone interact. energy: -0.047 local terms energy: -55.849416 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -236.589880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.589880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.589880 (E_RNA) where: Base-Base interactions energy: -155.436 where: short stacking energy: -74.542 Base-Backbone interact. energy: -0.050 local terms energy: -81.103305 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -231.386477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.386477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.386477 (E_RNA) where: Base-Base interactions energy: -144.984 where: short stacking energy: -73.848 Base-Backbone interact. energy: 0.047 local terms energy: -86.449260 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -220.027843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.027843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.027843 (E_RNA) where: Base-Base interactions energy: -140.772 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.102 local terms energy: -79.153535 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -11.104 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: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -222.405609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.405609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.405609 (E_RNA) where: Base-Base interactions energy: -147.057 where: short stacking energy: -73.246 Base-Backbone interact. energy: -0.004 local terms energy: -75.344939 where: bonds (distance) C4'-P energy: -10.014 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -166.302534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.302534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.302534 (E_RNA) where: Base-Base interactions energy: -101.131 where: short stacking energy: -41.216 Base-Backbone interact. energy: -0.659 local terms energy: -64.512858 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -161.956507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.956507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.956507 (E_RNA) where: Base-Base interactions energy: -102.787 where: short stacking energy: -43.205 Base-Backbone interact. energy: -0.379 local terms energy: -58.790913 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -152.724012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.724012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.724012 (E_RNA) where: Base-Base interactions energy: -86.555 where: short stacking energy: -48.087 Base-Backbone interact. energy: -0.072 local terms energy: -66.096936 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -12.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -95.912051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.912051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.912051 (E_RNA) where: Base-Base interactions energy: -26.212 where: short stacking energy: -24.795 Base-Backbone interact. energy: -0.118 local terms energy: -69.581804 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -95.604279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.604279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.604279 (E_RNA) where: Base-Base interactions energy: -51.201 where: short stacking energy: -28.941 Base-Backbone interact. energy: -0.115 local terms energy: -44.287764 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -7.822 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -87.356684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.356684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.356684 (E_RNA) where: Base-Base interactions energy: -32.281 where: short stacking energy: -29.299 Base-Backbone interact. energy: -0.675 local terms energy: -54.400445 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -236.456046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.456046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.456046 (E_RNA) where: Base-Base interactions energy: -159.183 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.023 local terms energy: -77.250579 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -236.472397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.472397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.472397 (E_RNA) where: Base-Base interactions energy: -153.463 where: short stacking energy: -75.932 Base-Backbone interact. energy: -0.016 local terms energy: -82.993880 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -231.802979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.802979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.802979 (E_RNA) where: Base-Base interactions energy: -153.847 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.354 local terms energy: -77.602389 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -212.553431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.553431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.553431 (E_RNA) where: Base-Base interactions energy: -141.217 where: short stacking energy: -67.758 Base-Backbone interact. energy: -0.087 local terms energy: -71.249091 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -1.877 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -192.448494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.448494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.448494 (E_RNA) where: Base-Base interactions energy: -116.596 where: short stacking energy: -56.318 Base-Backbone interact. energy: -0.650 local terms energy: -75.202793 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -187.259897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.259897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.259897 (E_RNA) where: Base-Base interactions energy: -112.137 where: short stacking energy: -56.695 Base-Backbone interact. energy: -0.175 local terms energy: -74.948353 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -146.318291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.318291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.318291 (E_RNA) where: Base-Base interactions energy: -79.220 where: short stacking energy: -35.644 Base-Backbone interact. energy: -0.923 local terms energy: -66.175583 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -9.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -126.721489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.721489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.721489 (E_RNA) where: Base-Base interactions energy: -62.563 where: short stacking energy: -39.261 Base-Backbone interact. energy: -0.382 local terms energy: -63.776684 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -83.659196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.659196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.659196 (E_RNA) where: Base-Base interactions energy: -43.616 where: short stacking energy: -32.630 Base-Backbone interact. energy: 1.469 local terms energy: -41.511855 where: bonds (distance) C4'-P energy: -10.498 bonds (distance) P-C4' energy: -11.461 flat angles C4'-P-C4' energy: -6.225 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -85.514024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.514024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.514024 (E_RNA) where: Base-Base interactions energy: -36.108 where: short stacking energy: -27.515 Base-Backbone interact. energy: -0.193 local terms energy: -49.213041 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: 0.529 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: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -231.986912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.986912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.986912 (E_RNA) where: Base-Base interactions energy: -143.352 where: short stacking energy: -66.352 Base-Backbone interact. energy: 0.772 local terms energy: -89.406401 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -224.233586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.233586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.233586 (E_RNA) where: Base-Base interactions energy: -147.078 where: short stacking energy: -67.750 Base-Backbone interact. energy: 0.303 local terms energy: -77.458663 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -230.257870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.257870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.257870 (E_RNA) where: Base-Base interactions energy: -149.203 where: short stacking energy: -69.874 Base-Backbone interact. energy: -0.141 local terms energy: -80.913787 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -214.238542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.238542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.238542 (E_RNA) where: Base-Base interactions energy: -136.590 where: short stacking energy: -59.844 Base-Backbone interact. energy: -0.063 local terms energy: -77.585675 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -189.490579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.490579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.490579 (E_RNA) where: Base-Base interactions energy: -109.213 where: short stacking energy: -62.470 Base-Backbone interact. energy: -0.089 local terms energy: -80.188286 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -166.303042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.303042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.303042 (E_RNA) where: Base-Base interactions energy: -94.279 where: short stacking energy: -44.632 Base-Backbone interact. energy: -0.411 local terms energy: -71.612914 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -15.079 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -164.790446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.790446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.790446 (E_RNA) where: Base-Base interactions energy: -97.265 where: short stacking energy: -46.288 Base-Backbone interact. energy: -0.601 local terms energy: -66.924418 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -9.655 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: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -132.230781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.230781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.230781 (E_RNA) where: Base-Base interactions energy: -79.419 where: short stacking energy: -37.770 Base-Backbone interact. energy: -1.016 local terms energy: -51.796394 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -92.126335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.126335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.126335 (E_RNA) where: Base-Base interactions energy: -43.518 where: short stacking energy: -22.236 Base-Backbone interact. energy: -0.150 local terms energy: -48.458691 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -10.508 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: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -78.411842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.411842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.411842 (E_RNA) where: Base-Base interactions energy: -25.072 where: short stacking energy: -25.072 Base-Backbone interact. energy: -0.197 local terms energy: -53.142251 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -243.808040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.808040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.808040 (E_RNA) where: Base-Base interactions energy: -166.766 where: short stacking energy: -70.674 Base-Backbone interact. energy: -0.639 local terms energy: -76.402589 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -11.379 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -222.619998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.619998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.619998 (E_RNA) where: Base-Base interactions energy: -144.060 where: short stacking energy: -64.980 Base-Backbone interact. energy: -0.007 local terms energy: -78.553071 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -9.437 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -230.848085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.848085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.848085 (E_RNA) where: Base-Base interactions energy: -147.113 where: short stacking energy: -68.059 Base-Backbone interact. energy: -0.003 local terms energy: -83.732849 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -225.050947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.050947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.050947 (E_RNA) where: Base-Base interactions energy: -145.031 where: short stacking energy: -66.205 Base-Backbone interact. energy: -0.177 local terms energy: -79.842496 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -177.967485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.967485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.967485 (E_RNA) where: Base-Base interactions energy: -108.760 where: short stacking energy: -63.678 Base-Backbone interact. energy: -0.004 local terms energy: -69.203470 where: bonds (distance) C4'-P energy: -9.553 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -12.960 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -155.273321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.273321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.273321 (E_RNA) where: Base-Base interactions energy: -86.072 where: short stacking energy: -41.259 Base-Backbone interact. energy: -0.580 local terms energy: -68.621582 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -163.985630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.985630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.985630 (E_RNA) where: Base-Base interactions energy: -99.380 where: short stacking energy: -50.439 Base-Backbone interact. energy: -0.159 local terms energy: -64.447250 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -148.662103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.662103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.662103 (E_RNA) where: Base-Base interactions energy: -100.134 where: short stacking energy: -44.829 Base-Backbone interact. energy: -0.206 local terms energy: -48.322074 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -3.323 tors. eta vs tors. theta energy: -5.924 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: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -82.068765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.068765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.068765 (E_RNA) where: Base-Base interactions energy: -34.404 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.380 local terms energy: -47.285012 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -123.772049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.772049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.772049 (E_RNA) where: Base-Base interactions energy: -77.661 where: short stacking energy: -35.021 Base-Backbone interact. energy: -0.101 local terms energy: -46.010578 where: bonds (distance) C4'-P energy: -10.610 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -1.961 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -250.902138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.902138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.902138 (E_RNA) where: Base-Base interactions energy: -166.564 where: short stacking energy: -67.794 Base-Backbone interact. energy: -0.130 local terms energy: -84.207204 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -20.745 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -225.407241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.407241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.407241 (E_RNA) where: Base-Base interactions energy: -151.752 where: short stacking energy: -66.563 Base-Backbone interact. energy: -0.426 local terms energy: -73.229286 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -223.426330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.426330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.426330 (E_RNA) where: Base-Base interactions energy: -146.141 where: short stacking energy: -64.647 Base-Backbone interact. energy: -0.064 local terms energy: -77.222059 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -210.898362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.898362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.898362 (E_RNA) where: Base-Base interactions energy: -132.543 where: short stacking energy: -70.106 Base-Backbone interact. energy: -0.094 local terms energy: -78.261258 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -178.776447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.776447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.776447 (E_RNA) where: Base-Base interactions energy: -109.386 where: short stacking energy: -59.881 Base-Backbone interact. energy: -0.165 local terms energy: -69.225725 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -167.741663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.741663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.741663 (E_RNA) where: Base-Base interactions energy: -104.498 where: short stacking energy: -46.255 Base-Backbone interact. energy: -0.001 local terms energy: -63.242668 where: bonds (distance) C4'-P energy: -10.110 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -155.349576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.349576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.349576 (E_RNA) where: Base-Base interactions energy: -87.671 where: short stacking energy: -44.150 Base-Backbone interact. energy: -0.648 local terms energy: -67.030313 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -11.558 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: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -143.030887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.030887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.030887 (E_RNA) where: Base-Base interactions energy: -89.190 where: short stacking energy: -34.746 Base-Backbone interact. energy: -0.159 local terms energy: -53.681733 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -97.430570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.430570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.430570 (E_RNA) where: Base-Base interactions energy: -38.212 where: short stacking energy: -35.996 Base-Backbone interact. energy: -0.024 local terms energy: -59.194017 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -9.051 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: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -97.260357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.260357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.260357 (E_RNA) where: Base-Base interactions energy: -53.086 where: short stacking energy: -31.154 Base-Backbone interact. energy: -0.604 local terms energy: -43.570247 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: 1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -231.087878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.087878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.087878 (E_RNA) where: Base-Base interactions energy: -143.546 where: short stacking energy: -68.616 Base-Backbone interact. energy: -0.103 local terms energy: -87.439189 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -15.232 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: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -234.453881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.453881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.453881 (E_RNA) where: Base-Base interactions energy: -144.408 where: short stacking energy: -68.219 Base-Backbone interact. energy: -0.166 local terms energy: -89.880382 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -222.767267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.767267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.767267 (E_RNA) where: Base-Base interactions energy: -138.656 where: short stacking energy: -67.092 Base-Backbone interact. energy: -0.087 local terms energy: -84.024601 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -225.959862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.959862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.959862 (E_RNA) where: Base-Base interactions energy: -140.691 where: short stacking energy: -62.478 Base-Backbone interact. energy: -0.002 local terms energy: -85.266920 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -193.056561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.056561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.056561 (E_RNA) where: Base-Base interactions energy: -125.978 where: short stacking energy: -51.231 Base-Backbone interact. energy: -0.033 local terms energy: -67.045214 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -174.460873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.460873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.460873 (E_RNA) where: Base-Base interactions energy: -102.160 where: short stacking energy: -54.582 Base-Backbone interact. energy: -0.126 local terms energy: -72.174836 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -14.282 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: 152 Temperature: 1.200000 Total energy: -166.026432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.026432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.026432 (E_RNA) where: Base-Base interactions energy: -103.215 where: short stacking energy: -49.134 Base-Backbone interact. energy: -0.305 local terms energy: -62.506384 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -143.396297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.396297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.396297 (E_RNA) where: Base-Base interactions energy: -82.129 where: short stacking energy: -37.180 Base-Backbone interact. energy: -0.169 local terms energy: -61.098149 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -90.085517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.085517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.085517 (E_RNA) where: Base-Base interactions energy: -42.806 where: short stacking energy: -10.140 Base-Backbone interact. energy: -0.221 local terms energy: -47.057802 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -9.526 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -82.529945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.529945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.529945 (E_RNA) where: Base-Base interactions energy: -34.362 where: short stacking energy: -30.498 Base-Backbone interact. energy: -0.450 local terms energy: -47.717229 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -0.577 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: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -228.612644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.612644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.612644 (E_RNA) where: Base-Base interactions energy: -155.994 where: short stacking energy: -67.758 Base-Backbone interact. energy: 0.546 local terms energy: -73.164570 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -18.374 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -225.776637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.776637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.776637 (E_RNA) where: Base-Base interactions energy: -142.907 where: short stacking energy: -74.432 Base-Backbone interact. energy: -0.004 local terms energy: -82.866303 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -224.588895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.588895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.588895 (E_RNA) where: Base-Base interactions energy: -143.202 where: short stacking energy: -65.742 Base-Backbone interact. energy: -0.102 local terms energy: -81.284948 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -192.442079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.442079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.442079 (E_RNA) where: Base-Base interactions energy: -120.941 where: short stacking energy: -46.949 Base-Backbone interact. energy: -0.077 local terms energy: -71.424063 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -11.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -192.012571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.012571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.012571 (E_RNA) where: Base-Base interactions energy: -123.406 where: short stacking energy: -52.470 Base-Backbone interact. energy: -0.350 local terms energy: -68.256257 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -158.849622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.849622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.849622 (E_RNA) where: Base-Base interactions energy: -95.007 where: short stacking energy: -41.817 Base-Backbone interact. energy: -0.569 local terms energy: -63.273240 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -9.680 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: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -173.555195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.555195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.555195 (E_RNA) where: Base-Base interactions energy: -98.480 where: short stacking energy: -53.651 Base-Backbone interact. energy: -0.030 local terms energy: -75.045465 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -89.120580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.120580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.120580 (E_RNA) where: Base-Base interactions energy: -46.053 where: short stacking energy: -19.526 Base-Backbone interact. energy: -0.277 local terms energy: -42.789908 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -1.797 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -160.912338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.912338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.912338 (E_RNA) where: Base-Base interactions energy: -104.620 where: short stacking energy: -44.988 Base-Backbone interact. energy: -0.084 local terms energy: -56.208813 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -8.335 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -83.209977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.209977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.209977 (E_RNA) where: Base-Base interactions energy: -27.368 where: short stacking energy: -23.194 Base-Backbone interact. energy: -0.189 local terms energy: -55.652906 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -9.830 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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -234.914321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.914321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.914321 (E_RNA) where: Base-Base interactions energy: -150.938 where: short stacking energy: -72.986 Base-Backbone interact. energy: -0.002 local terms energy: -83.974552 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -234.033041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.033041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.033041 (E_RNA) where: Base-Base interactions energy: -156.223 where: short stacking energy: -72.110 Base-Backbone interact. energy: -0.225 local terms energy: -77.585692 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -234.233666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.233666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.233666 (E_RNA) where: Base-Base interactions energy: -150.726 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.082 local terms energy: -83.426364 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -21.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -210.224332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.224332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.224332 (E_RNA) where: Base-Base interactions energy: -133.270 where: short stacking energy: -61.600 Base-Backbone interact. energy: -0.051 local terms energy: -76.903162 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -193.319712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.319712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.319712 (E_RNA) where: Base-Base interactions energy: -116.039 where: short stacking energy: -45.734 Base-Backbone interact. energy: -0.526 local terms energy: -76.754783 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -181.270126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.270126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.270126 (E_RNA) where: Base-Base interactions energy: -117.479 where: short stacking energy: -47.707 Base-Backbone interact. energy: -0.226 local terms energy: -63.565339 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -12.480 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: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -158.567159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.567159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.567159 (E_RNA) where: Base-Base interactions energy: -94.004 where: short stacking energy: -45.903 Base-Backbone interact. energy: 0.048 local terms energy: -64.611338 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -96.757609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.757609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.757609 (E_RNA) where: Base-Base interactions energy: -46.294 where: short stacking energy: -27.891 Base-Backbone interact. energy: -0.275 local terms energy: -50.188637 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -126.025764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.025764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.025764 (E_RNA) where: Base-Base interactions energy: -77.311 where: short stacking energy: -33.536 Base-Backbone interact. energy: -0.147 local terms energy: -48.567620 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -10.772 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -82.235443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.235443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.235443 (E_RNA) where: Base-Base interactions energy: -32.224 where: short stacking energy: -32.224 Base-Backbone interact. energy: -0.030 local terms energy: -49.981491 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -2.790 tors. eta vs tors. theta energy: -5.751 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: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -243.460148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.460148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.460148 (E_RNA) where: Base-Base interactions energy: -156.664 where: short stacking energy: -75.135 Base-Backbone interact. energy: -0.002 local terms energy: -86.793871 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -24.610 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -225.127256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.127256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.127256 (E_RNA) where: Base-Base interactions energy: -136.399 where: short stacking energy: -67.363 Base-Backbone interact. energy: 0.774 local terms energy: -89.501811 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -216.544976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.544976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.544976 (E_RNA) where: Base-Base interactions energy: -139.973 where: short stacking energy: -58.533 Base-Backbone interact. energy: -0.402 local terms energy: -76.169926 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -217.511124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.511124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.511124 (E_RNA) where: Base-Base interactions energy: -136.255 where: short stacking energy: -67.819 Base-Backbone interact. energy: -0.020 local terms energy: -81.236429 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -18.972 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: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -177.779692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.779692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.779692 (E_RNA) where: Base-Base interactions energy: -109.839 where: short stacking energy: -42.963 Base-Backbone interact. energy: -0.220 local terms energy: -67.720110 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -12.627 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: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -192.266314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.266314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.266314 (E_RNA) where: Base-Base interactions energy: -122.158 where: short stacking energy: -51.733 Base-Backbone interact. energy: -0.596 local terms energy: -69.512293 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -157.992469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.992469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.992469 (E_RNA) where: Base-Base interactions energy: -92.927 where: short stacking energy: -41.872 Base-Backbone interact. energy: 0.398 local terms energy: -65.463134 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -88.743493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.743493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.743493 (E_RNA) where: Base-Base interactions energy: -35.441 where: short stacking energy: -28.386 Base-Backbone interact. energy: -0.139 local terms energy: -53.162934 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -81.979074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.979074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.979074 (E_RNA) where: Base-Base interactions energy: -30.867 where: short stacking energy: -21.924 Base-Backbone interact. energy: -0.423 local terms energy: -50.689349 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -85.261764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.261764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.261764 (E_RNA) where: Base-Base interactions energy: -26.743 where: short stacking energy: -23.118 Base-Backbone interact. energy: -1.351 local terms energy: -57.167700 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -240.910325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.910325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.910325 (E_RNA) where: Base-Base interactions energy: -155.277 where: short stacking energy: -79.093 Base-Backbone interact. energy: -0.002 local terms energy: -85.631378 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -234.075392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.075392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.075392 (E_RNA) where: Base-Base interactions energy: -152.876 where: short stacking energy: -67.228 Base-Backbone interact. energy: -0.001 local terms energy: -81.198596 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -207.494552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.494552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.494552 (E_RNA) where: Base-Base interactions energy: -137.846 where: short stacking energy: -60.678 Base-Backbone interact. energy: -0.070 local terms energy: -69.577620 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -207.779794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.779794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.779794 (E_RNA) where: Base-Base interactions energy: -133.674 where: short stacking energy: -58.292 Base-Backbone interact. energy: -0.085 local terms energy: -74.020735 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -213.338154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.338154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.338154 (E_RNA) where: Base-Base interactions energy: -137.085 where: short stacking energy: -57.374 Base-Backbone interact. energy: -0.060 local terms energy: -76.193263 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -178.007919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.007919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.007919 (E_RNA) where: Base-Base interactions energy: -113.224 where: short stacking energy: -54.334 Base-Backbone interact. energy: -0.080 local terms energy: -64.704414 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -9.265 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -134.482471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.482471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.482471 (E_RNA) where: Base-Base interactions energy: -70.119 where: short stacking energy: -34.313 Base-Backbone interact. energy: 1.444 local terms energy: -65.807409 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -135.267760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.267760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.267760 (E_RNA) where: Base-Base interactions energy: -73.438 where: short stacking energy: -31.487 Base-Backbone interact. energy: 0.123 local terms energy: -61.953171 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -3.797 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: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -105.051542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.051542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.051542 (E_RNA) where: Base-Base interactions energy: -49.950 where: short stacking energy: -23.579 Base-Backbone interact. energy: -0.200 local terms energy: -54.901593 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -72.759973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.759973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.759973 (E_RNA) where: Base-Base interactions energy: -20.175 where: short stacking energy: -18.164 Base-Backbone interact. energy: -0.564 local terms energy: -52.021297 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -243.447246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.447246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.447246 (E_RNA) where: Base-Base interactions energy: -156.516 where: short stacking energy: -75.596 Base-Backbone interact. energy: -0.001 local terms energy: -86.930913 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -211.322065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.322065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.322065 (E_RNA) where: Base-Base interactions energy: -136.820 where: short stacking energy: -65.167 Base-Backbone interact. energy: -0.063 local terms energy: -74.439342 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -223.995639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.995639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.995639 (E_RNA) where: Base-Base interactions energy: -142.969 where: short stacking energy: -69.131 Base-Backbone interact. energy: -0.007 local terms energy: -81.019422 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -23.615 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -211.678007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.678007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.678007 (E_RNA) where: Base-Base interactions energy: -131.404 where: short stacking energy: -61.233 Base-Backbone interact. energy: -0.068 local terms energy: -80.206436 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -16.556 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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -210.841669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.841669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.841669 (E_RNA) where: Base-Base interactions energy: -135.419 where: short stacking energy: -60.903 Base-Backbone interact. energy: -0.262 local terms energy: -75.161030 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -101.224296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.224296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.224296 (E_RNA) where: Base-Base interactions energy: -36.017 where: short stacking energy: -26.647 Base-Backbone interact. energy: -2.214 local terms energy: -62.993376 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -10.254 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: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -169.829861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.829861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.829861 (E_RNA) where: Base-Base interactions energy: -97.307 where: short stacking energy: -48.118 Base-Backbone interact. energy: 0.419 local terms energy: -72.941342 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -13.015 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -157.110025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.110025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.110025 (E_RNA) where: Base-Base interactions energy: -95.841 where: short stacking energy: -42.620 Base-Backbone interact. energy: 0.321 local terms energy: -61.590145 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -11.693 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -87.136852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.136852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.136852 (E_RNA) where: Base-Base interactions energy: -33.758 where: short stacking energy: -28.971 Base-Backbone interact. energy: -0.247 local terms energy: -53.131693 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -76.152286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.152286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.152286 (E_RNA) where: Base-Base interactions energy: -26.970 where: short stacking energy: -23.429 Base-Backbone interact. energy: 0.255 local terms energy: -49.437424 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: 0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -230.979701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.979701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.979701 (E_RNA) where: Base-Base interactions energy: -149.655 where: short stacking energy: -72.235 Base-Backbone interact. energy: -0.009 local terms energy: -81.316231 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -22.906 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: 158 Temperature: 0.950000 Total energy: -231.097893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.097893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.097893 (E_RNA) where: Base-Base interactions energy: -148.625 where: short stacking energy: -73.185 Base-Backbone interact. energy: -0.021 local terms energy: -82.451454 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -225.505170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.505170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.505170 (E_RNA) where: Base-Base interactions energy: -138.817 where: short stacking energy: -69.252 Base-Backbone interact. energy: -0.003 local terms energy: -86.684782 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -216.172133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.172133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.172133 (E_RNA) where: Base-Base interactions energy: -138.719 where: short stacking energy: -68.988 Base-Backbone interact. energy: -0.011 local terms energy: -77.442326 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -221.249208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.249208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.249208 (E_RNA) where: Base-Base interactions energy: -138.694 where: short stacking energy: -64.891 Base-Backbone interact. energy: -0.174 local terms energy: -82.381673 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -118.835977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.835977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.835977 (E_RNA) where: Base-Base interactions energy: -59.893 where: short stacking energy: -31.148 Base-Backbone interact. energy: -0.149 local terms energy: -58.793948 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -166.326591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.326591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.326591 (E_RNA) where: Base-Base interactions energy: -107.092 where: short stacking energy: -39.927 Base-Backbone interact. energy: -0.384 local terms energy: -58.850888 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -10.011 flat angles P-C4'-P energy: -12.376 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: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -160.890690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.890690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.890690 (E_RNA) where: Base-Base interactions energy: -104.253 where: short stacking energy: -37.766 Base-Backbone interact. energy: -0.335 local terms energy: -56.302618 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -87.645131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.645131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.645131 (E_RNA) where: Base-Base interactions energy: -38.871 where: short stacking energy: -21.861 Base-Backbone interact. energy: -0.139 local terms energy: -48.634946 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -3.467 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -95.691489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.691489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.691489 (E_RNA) where: Base-Base interactions energy: -37.808 where: short stacking energy: -25.360 Base-Backbone interact. energy: -0.138 local terms energy: -57.745575 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -223.611953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.611953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.611953 (E_RNA) where: Base-Base interactions energy: -135.907 where: short stacking energy: -63.917 Base-Backbone interact. energy: -0.099 local terms energy: -87.605437 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -235.329368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.329368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.329368 (E_RNA) where: Base-Base interactions energy: -154.215 where: short stacking energy: -63.229 Base-Backbone interact. energy: -0.085 local terms energy: -81.029862 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -229.052550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.052550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.052550 (E_RNA) where: Base-Base interactions energy: -149.534 where: short stacking energy: -74.621 Base-Backbone interact. energy: -0.095 local terms energy: -79.423647 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -214.063349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.063349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.063349 (E_RNA) where: Base-Base interactions energy: -140.552 where: short stacking energy: -64.568 Base-Backbone interact. energy: -0.104 local terms energy: -73.406626 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -203.547238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.547238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.547238 (E_RNA) where: Base-Base interactions energy: -130.181 where: short stacking energy: -61.106 Base-Backbone interact. energy: -0.007 local terms energy: -73.359353 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -19.640 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -165.988572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.988572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.988572 (E_RNA) where: Base-Base interactions energy: -101.094 where: short stacking energy: -49.880 Base-Backbone interact. energy: -0.162 local terms energy: -64.732318 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -12.554 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -155.784447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.784447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.784447 (E_RNA) where: Base-Base interactions energy: -99.956 where: short stacking energy: -36.785 Base-Backbone interact. energy: -0.979 local terms energy: -54.849074 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -133.491610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.491610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.491610 (E_RNA) where: Base-Base interactions energy: -76.920 where: short stacking energy: -31.333 Base-Backbone interact. energy: -0.557 local terms energy: -56.015289 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -85.956748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.956748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.956748 (E_RNA) where: Base-Base interactions energy: -41.821 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.116 local terms energy: -44.019650 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -82.530357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.530357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.530357 (E_RNA) where: Base-Base interactions energy: -42.377 where: short stacking energy: -22.598 Base-Backbone interact. energy: -0.333 local terms energy: -39.819631 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -9.103 flat angles P-C4'-P energy: -4.356 tors. eta vs tors. theta energy: 1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -247.674187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.674187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.674187 (E_RNA) where: Base-Base interactions energy: -162.095 where: short stacking energy: -72.469 Base-Backbone interact. energy: -0.147 local terms energy: -85.432029 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -228.271759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.271759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.271759 (E_RNA) where: Base-Base interactions energy: -148.849 where: short stacking energy: -70.322 Base-Backbone interact. energy: -0.071 local terms energy: -79.351011 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -225.858422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.858422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.858422 (E_RNA) where: Base-Base interactions energy: -150.725 where: short stacking energy: -75.394 Base-Backbone interact. energy: -0.003 local terms energy: -75.130917 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -226.408928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.408928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.408928 (E_RNA) where: Base-Base interactions energy: -146.556 where: short stacking energy: -61.295 Base-Backbone interact. energy: -0.064 local terms energy: -79.789194 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -200.361522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.361522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.361522 (E_RNA) where: Base-Base interactions energy: -133.563 where: short stacking energy: -62.826 Base-Backbone interact. energy: -0.077 local terms energy: -66.721648 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -177.803088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.803088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.803088 (E_RNA) where: Base-Base interactions energy: -109.988 where: short stacking energy: -56.581 Base-Backbone interact. energy: 0.756 local terms energy: -68.570401 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -16.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -99.086078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.086078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.086078 (E_RNA) where: Base-Base interactions energy: -43.944 where: short stacking energy: -42.025 Base-Backbone interact. energy: -0.097 local terms energy: -55.044652 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -9.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -100.057614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.057614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.057614 (E_RNA) where: Base-Base interactions energy: -37.725 where: short stacking energy: -28.152 Base-Backbone interact. energy: -0.015 local terms energy: -62.317895 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -12.826 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: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -110.292393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.292393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.292393 (E_RNA) where: Base-Base interactions energy: -58.024 where: short stacking energy: -32.824 Base-Backbone interact. energy: -0.611 local terms energy: -51.657699 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: 1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -86.496862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.496862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.496862 (E_RNA) where: Base-Base interactions energy: -36.366 where: short stacking energy: -24.180 Base-Backbone interact. energy: -0.414 local terms energy: -49.717633 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -241.032164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.032164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.032164 (E_RNA) where: Base-Base interactions energy: -156.626 where: short stacking energy: -79.821 Base-Backbone interact. energy: -0.004 local terms energy: -84.402041 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -230.763298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.763298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.763298 (E_RNA) where: Base-Base interactions energy: -146.978 where: short stacking energy: -70.520 Base-Backbone interact. energy: -0.008 local terms energy: -83.777305 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -217.342663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.342663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.342663 (E_RNA) where: Base-Base interactions energy: -136.987 where: short stacking energy: -65.861 Base-Backbone interact. energy: -0.608 local terms energy: -79.748044 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -227.472715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.472715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.472715 (E_RNA) where: Base-Base interactions energy: -149.757 where: short stacking energy: -76.612 Base-Backbone interact. energy: -0.003 local terms energy: -77.712130 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -209.909014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.909014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.909014 (E_RNA) where: Base-Base interactions energy: -132.397 where: short stacking energy: -63.354 Base-Backbone interact. energy: -0.001 local terms energy: -77.511336 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -17.625 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -96.248642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.248642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.248642 (E_RNA) where: Base-Base interactions energy: -39.445 where: short stacking energy: -38.615 Base-Backbone interact. energy: -0.120 local terms energy: -56.683544 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -161.661141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.661141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.661141 (E_RNA) where: Base-Base interactions energy: -103.064 where: short stacking energy: -42.077 Base-Backbone interact. energy: 2.009 local terms energy: -60.605488 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -93.254864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.254864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.254864 (E_RNA) where: Base-Base interactions energy: -36.657 where: short stacking energy: -31.031 Base-Backbone interact. energy: 0.023 local terms energy: -56.621133 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -10.643 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -88.118337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.118337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.118337 (E_RNA) where: Base-Base interactions energy: -39.350 where: short stacking energy: -34.275 Base-Backbone interact. energy: 3.654 local terms energy: -52.422724 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -7.849 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: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -77.971387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.971387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.971387 (E_RNA) where: Base-Base interactions energy: -30.794 where: short stacking energy: -27.379 Base-Backbone interact. energy: -0.124 local terms energy: -47.053647 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: 2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -234.171782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.171782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.171782 (E_RNA) where: Base-Base interactions energy: -150.913 where: short stacking energy: -69.426 Base-Backbone interact. energy: -0.002 local terms energy: -83.256806 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -243.751965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.751965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.751965 (E_RNA) where: Base-Base interactions energy: -162.150 where: short stacking energy: -69.953 Base-Backbone interact. energy: 0.027 local terms energy: -81.628982 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -223.968573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.968573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.968573 (E_RNA) where: Base-Base interactions energy: -146.616 where: short stacking energy: -69.582 Base-Backbone interact. energy: -0.002 local terms energy: -77.350356 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -221.432727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.432727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.432727 (E_RNA) where: Base-Base interactions energy: -136.435 where: short stacking energy: -64.726 Base-Backbone interact. energy: -0.079 local terms energy: -84.918254 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -215.478466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.478466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.478466 (E_RNA) where: Base-Base interactions energy: -133.740 where: short stacking energy: -62.448 Base-Backbone interact. energy: -0.312 local terms energy: -81.426930 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -86.897325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.897325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.897325 (E_RNA) where: Base-Base interactions energy: -32.609 where: short stacking energy: -27.797 Base-Backbone interact. energy: -0.292 local terms energy: -53.996348 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -7.237 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: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -168.686373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.686373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.686373 (E_RNA) where: Base-Base interactions energy: -106.234 where: short stacking energy: -42.915 Base-Backbone interact. energy: -0.591 local terms energy: -61.860764 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -8.200 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: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -87.496361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.496361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.496361 (E_RNA) where: Base-Base interactions energy: -26.865 where: short stacking energy: -20.180 Base-Backbone interact. energy: 0.106 local terms energy: -60.736795 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: 1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -91.868538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.868538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.868538 (E_RNA) where: Base-Base interactions energy: -27.606 where: short stacking energy: -27.606 Base-Backbone interact. energy: 1.140 local terms energy: -65.402058 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -81.662300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.662300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.662300 (E_RNA) where: Base-Base interactions energy: -31.216 where: short stacking energy: -24.506 Base-Backbone interact. energy: 0.090 local terms energy: -50.535714 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: 1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -237.444421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.444421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.444421 (E_RNA) where: Base-Base interactions energy: -157.884 where: short stacking energy: -74.704 Base-Backbone interact. energy: -0.007 local terms energy: -79.553336 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -10.378 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -231.819908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.819908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.819908 (E_RNA) where: Base-Base interactions energy: -149.581 where: short stacking energy: -71.124 Base-Backbone interact. energy: 1.273 local terms energy: -83.512204 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -225.010952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.010952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.010952 (E_RNA) where: Base-Base interactions energy: -147.214 where: short stacking energy: -76.453 Base-Backbone interact. energy: -0.036 local terms energy: -77.760850 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -208.441680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.441680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.441680 (E_RNA) where: Base-Base interactions energy: -126.515 where: short stacking energy: -56.776 Base-Backbone interact. energy: -0.131 local terms energy: -81.795804 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -185.963633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.963633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.963633 (E_RNA) where: Base-Base interactions energy: -110.480 where: short stacking energy: -53.174 Base-Backbone interact. energy: -0.019 local terms energy: -75.465163 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -13.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -206.885723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.885723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.885723 (E_RNA) where: Base-Base interactions energy: -126.407 where: short stacking energy: -54.675 Base-Backbone interact. energy: -0.475 local terms energy: -80.003802 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -94.840216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.840216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.840216 (E_RNA) where: Base-Base interactions energy: -41.279 where: short stacking energy: -30.987 Base-Backbone interact. energy: 0.711 local terms energy: -54.272590 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -91.379336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.379336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.379336 (E_RNA) where: Base-Base interactions energy: -40.041 where: short stacking energy: -22.121 Base-Backbone interact. energy: -0.437 local terms energy: -50.901036 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -80.524865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.524865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.524865 (E_RNA) where: Base-Base interactions energy: -25.784 where: short stacking energy: -14.281 Base-Backbone interact. energy: -0.268 local terms energy: -54.472440 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: 4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -77.763384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.763384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.763384 (E_RNA) where: Base-Base interactions energy: -23.785 where: short stacking energy: -18.199 Base-Backbone interact. energy: -1.719 local terms energy: -52.259600 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -12.758 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -235.613058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.613058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.613058 (E_RNA) where: Base-Base interactions energy: -149.759 where: short stacking energy: -74.969 Base-Backbone interact. energy: -0.008 local terms energy: -85.845256 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -228.384243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.384243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.384243 (E_RNA) where: Base-Base interactions energy: -151.866 where: short stacking energy: -75.495 Base-Backbone interact. energy: -0.001 local terms energy: -76.517476 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -217.068623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.068623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.068623 (E_RNA) where: Base-Base interactions energy: -135.416 where: short stacking energy: -65.174 Base-Backbone interact. energy: -0.044 local terms energy: -81.608648 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -208.345016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.345016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.345016 (E_RNA) where: Base-Base interactions energy: -133.351 where: short stacking energy: -57.490 Base-Backbone interact. energy: -0.028 local terms energy: -74.966504 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -213.638078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.638078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.638078 (E_RNA) where: Base-Base interactions energy: -133.624 where: short stacking energy: -61.341 Base-Backbone interact. energy: -0.004 local terms energy: -80.009395 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -203.499911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.499911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.499911 (E_RNA) where: Base-Base interactions energy: -129.378 where: short stacking energy: -60.966 Base-Backbone interact. energy: -0.003 local terms energy: -74.118828 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -17.047 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: 164 Temperature: 1.200000 Total energy: -94.771903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.771903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.771903 (E_RNA) where: Base-Base interactions energy: -33.595 where: short stacking energy: -33.595 Base-Backbone interact. energy: -0.189 local terms energy: -60.987412 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -9.174 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: 164 Temperature: 1.250000 Total energy: -86.190935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.190935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.190935 (E_RNA) where: Base-Base interactions energy: -31.177 where: short stacking energy: -19.065 Base-Backbone interact. energy: -0.287 local terms energy: -54.726718 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -4.994 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: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -86.747844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.747844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.747844 (E_RNA) where: Base-Base interactions energy: -42.049 where: short stacking energy: -28.519 Base-Backbone interact. energy: -0.188 local terms energy: -44.510881 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -82.806891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.806891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.806891 (E_RNA) where: Base-Base interactions energy: -37.100 where: short stacking energy: -28.122 Base-Backbone interact. energy: -0.146 local terms energy: -45.561455 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -2.462 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: 165 Temperature: 0.900000 Total energy: -228.552822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.552822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.552822 (E_RNA) where: Base-Base interactions energy: -142.140 where: short stacking energy: -70.043 Base-Backbone interact. energy: -0.064 local terms energy: -86.348315 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -221.068645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.068645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.068645 (E_RNA) where: Base-Base interactions energy: -141.764 where: short stacking energy: -61.604 Base-Backbone interact. energy: -0.046 local terms energy: -79.258187 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -230.892912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.892912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.892912 (E_RNA) where: Base-Base interactions energy: -146.309 where: short stacking energy: -71.337 Base-Backbone interact. energy: -0.003 local terms energy: -84.581207 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -218.240782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.240782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.240782 (E_RNA) where: Base-Base interactions energy: -138.481 where: short stacking energy: -65.419 Base-Backbone interact. energy: -0.050 local terms energy: -79.709450 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -203.976556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.976556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.976556 (E_RNA) where: Base-Base interactions energy: -119.255 where: short stacking energy: -64.076 Base-Backbone interact. energy: -0.577 local terms energy: -84.145068 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -197.463673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.463673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.463673 (E_RNA) where: Base-Base interactions energy: -129.235 where: short stacking energy: -58.784 Base-Backbone interact. energy: -0.046 local terms energy: -68.182111 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -97.148862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.148862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.148862 (E_RNA) where: Base-Base interactions energy: -50.810 where: short stacking energy: -39.471 Base-Backbone interact. energy: -0.569 local terms energy: -45.770383 where: bonds (distance) C4'-P energy: -2.974 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -85.734660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.734660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.734660 (E_RNA) where: Base-Base interactions energy: -30.748 where: short stacking energy: -30.748 Base-Backbone interact. energy: -0.112 local terms energy: -54.874529 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -88.582706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.582706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.582706 (E_RNA) where: Base-Base interactions energy: -40.195 where: short stacking energy: -24.459 Base-Backbone interact. energy: -0.094 local terms energy: -48.293634 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -11.091 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: 1.625 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: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -93.921391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.921391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.921391 (E_RNA) where: Base-Base interactions energy: -27.462 where: short stacking energy: -26.377 Base-Backbone interact. energy: 0.461 local terms energy: -66.919795 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -6.330 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: 166 Temperature: 0.900000 Total energy: -235.790347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.790347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.790347 (E_RNA) where: Base-Base interactions energy: -148.118 where: short stacking energy: -74.537 Base-Backbone interact. energy: -0.002 local terms energy: -87.670288 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -234.595364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.595364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.595364 (E_RNA) where: Base-Base interactions energy: -151.723 where: short stacking energy: -74.277 Base-Backbone interact. energy: -0.000 local terms energy: -82.871601 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -229.052614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.052614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.052614 (E_RNA) where: Base-Base interactions energy: -148.290 where: short stacking energy: -78.116 Base-Backbone interact. energy: -0.041 local terms energy: -80.721036 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -215.603044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.603044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.603044 (E_RNA) where: Base-Base interactions energy: -147.432 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.007 local terms energy: -68.164020 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -195.445937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.445937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.445937 (E_RNA) where: Base-Base interactions energy: -134.733 where: short stacking energy: -52.861 Base-Backbone interact. energy: -0.143 local terms energy: -60.570388 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -189.783167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.783167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.783167 (E_RNA) where: Base-Base interactions energy: -126.775 where: short stacking energy: -55.408 Base-Backbone interact. energy: -0.086 local terms energy: -62.921804 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -6.967 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -93.609613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.609613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.609613 (E_RNA) where: Base-Base interactions energy: -31.597 where: short stacking energy: -32.097 Base-Backbone interact. energy: -0.196 local terms energy: -61.817180 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -99.379744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.379744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.379744 (E_RNA) where: Base-Base interactions energy: -36.202 where: short stacking energy: -36.302 Base-Backbone interact. energy: -0.053 local terms energy: -63.124894 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -10.525 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: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -83.237152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.237152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.237152 (E_RNA) where: Base-Base interactions energy: -29.429 where: short stacking energy: -27.540 Base-Backbone interact. energy: -0.172 local terms energy: -53.636264 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -81.532450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.532450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.532450 (E_RNA) where: Base-Base interactions energy: -24.777 where: short stacking energy: -23.889 Base-Backbone interact. energy: -0.322 local terms energy: -56.433715 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -240.137995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.137995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.137995 (E_RNA) where: Base-Base interactions energy: -158.896 where: short stacking energy: -74.130 Base-Backbone interact. energy: -0.124 local terms energy: -81.118095 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -228.010090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.010090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.010090 (E_RNA) where: Base-Base interactions energy: -148.642 where: short stacking energy: -71.539 Base-Backbone interact. energy: -0.081 local terms energy: -79.287369 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -21.598 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -222.829095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.829095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.829095 (E_RNA) where: Base-Base interactions energy: -140.580 where: short stacking energy: -64.978 Base-Backbone interact. energy: 0.701 local terms energy: -82.949906 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -19.640 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: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -212.243962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.243962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.243962 (E_RNA) where: Base-Base interactions energy: -125.767 where: short stacking energy: -57.783 Base-Backbone interact. energy: -0.002 local terms energy: -86.474692 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -180.592180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.592180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.592180 (E_RNA) where: Base-Base interactions energy: -118.884 where: short stacking energy: -54.229 Base-Backbone interact. energy: -0.002 local terms energy: -61.706890 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -9.862 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: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -183.562398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.562398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.562398 (E_RNA) where: Base-Base interactions energy: -120.220 where: short stacking energy: -51.126 Base-Backbone interact. energy: -0.188 local terms energy: -63.154251 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -9.061 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -99.519438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.519438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.519438 (E_RNA) where: Base-Base interactions energy: -49.115 where: short stacking energy: -39.989 Base-Backbone interact. energy: 0.692 local terms energy: -51.096651 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -100.756574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.756574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.756574 (E_RNA) where: Base-Base interactions energy: -43.643 where: short stacking energy: -38.279 Base-Backbone interact. energy: -1.112 local terms energy: -56.001606 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -5.169 flat angles P-C4'-P energy: -8.968 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: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -95.931033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.931033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.931033 (E_RNA) where: Base-Base interactions energy: -40.511 where: short stacking energy: -27.520 Base-Backbone interact. energy: 1.205 local terms energy: -56.625823 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -10.793 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -82.532127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.532127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.532127 (E_RNA) where: Base-Base interactions energy: -27.760 where: short stacking energy: -27.760 Base-Backbone interact. energy: -0.011 local terms energy: -54.760667 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -11.159 flat angles P-C4'-P energy: -9.486 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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -231.908724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.908724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.908724 (E_RNA) where: Base-Base interactions energy: -147.151 where: short stacking energy: -71.209 Base-Backbone interact. energy: -0.040 local terms energy: -84.718243 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -231.809306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.809306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.809306 (E_RNA) where: Base-Base interactions energy: -153.175 where: short stacking energy: -73.518 Base-Backbone interact. energy: -0.000 local terms energy: -78.634214 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -21.182 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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -236.549587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.549587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.549587 (E_RNA) where: Base-Base interactions energy: -154.527 where: short stacking energy: -75.929 Base-Backbone interact. energy: -0.578 local terms energy: -81.445235 where: bonds (distance) C4'-P energy: -8.247 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -25.905 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -196.161340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.161340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.161340 (E_RNA) where: Base-Base interactions energy: -125.601 where: short stacking energy: -60.115 Base-Backbone interact. energy: -0.136 local terms energy: -70.424438 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -19.120 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: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -187.320376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.320376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.320376 (E_RNA) where: Base-Base interactions energy: -123.333 where: short stacking energy: -46.308 Base-Backbone interact. energy: -0.790 local terms energy: -63.197829 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -179.699379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.699379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.699379 (E_RNA) where: Base-Base interactions energy: -108.712 where: short stacking energy: -50.693 Base-Backbone interact. energy: -0.005 local terms energy: -70.983294 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -108.421739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.421739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.421739 (E_RNA) where: Base-Base interactions energy: -63.017 where: short stacking energy: -34.687 Base-Backbone interact. energy: -0.406 local terms energy: -44.998746 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -92.534202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.534202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.534202 (E_RNA) where: Base-Base interactions energy: -30.817 where: short stacking energy: -25.954 Base-Backbone interact. energy: -0.008 local terms energy: -61.708962 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -89.786149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.786149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.786149 (E_RNA) where: Base-Base interactions energy: -36.449 where: short stacking energy: -36.449 Base-Backbone interact. energy: 2.208 local terms energy: -55.545867 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -8.030 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -85.491410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.491410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.491410 (E_RNA) where: Base-Base interactions energy: -39.140 where: short stacking energy: -30.047 Base-Backbone interact. energy: -0.191 local terms energy: -46.160725 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: 3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -229.693938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.693938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.693938 (E_RNA) where: Base-Base interactions energy: -145.155 where: short stacking energy: -69.458 Base-Backbone interact. energy: -0.104 local terms energy: -84.434858 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -224.337463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.337463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.337463 (E_RNA) where: Base-Base interactions energy: -143.137 where: short stacking energy: -69.153 Base-Backbone interact. energy: -0.424 local terms energy: -80.776684 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -232.216687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.216687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.216687 (E_RNA) where: Base-Base interactions energy: -151.330 where: short stacking energy: -70.719 Base-Backbone interact. energy: -0.239 local terms energy: -80.648518 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -213.970314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.970314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.970314 (E_RNA) where: Base-Base interactions energy: -132.565 where: short stacking energy: -62.759 Base-Backbone interact. energy: -0.002 local terms energy: -81.403640 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -17.628 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -170.338500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.338500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.338500 (E_RNA) where: Base-Base interactions energy: -106.422 where: short stacking energy: -53.572 Base-Backbone interact. energy: 0.012 local terms energy: -63.927975 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -6.540 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: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -165.406563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.406563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.406563 (E_RNA) where: Base-Base interactions energy: -104.489 where: short stacking energy: -45.883 Base-Backbone interact. energy: -0.203 local terms energy: -60.714206 where: bonds (distance) C4'-P energy: -11.430 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -10.031 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: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -103.816443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.816443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.816443 (E_RNA) where: Base-Base interactions energy: -44.276 where: short stacking energy: -42.336 Base-Backbone interact. energy: -0.125 local terms energy: -59.415312 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -7.701 flat angles P-C4'-P energy: -5.868 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: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -79.703496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.703496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.703496 (E_RNA) where: Base-Base interactions energy: -22.174 where: short stacking energy: -22.174 Base-Backbone interact. energy: -0.011 local terms energy: -57.517987 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -89.866300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.866300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.866300 (E_RNA) where: Base-Base interactions energy: -37.979 where: short stacking energy: -34.685 Base-Backbone interact. energy: -0.193 local terms energy: -51.694678 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -3.345 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -96.894718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.894718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.894718 (E_RNA) where: Base-Base interactions energy: -37.529 where: short stacking energy: -32.572 Base-Backbone interact. energy: -0.541 local terms energy: -58.825505 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -232.497081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.497081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.497081 (E_RNA) where: Base-Base interactions energy: -148.777 where: short stacking energy: -75.475 Base-Backbone interact. energy: -0.016 local terms energy: -83.703745 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -231.183841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.183841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.183841 (E_RNA) where: Base-Base interactions energy: -143.162 where: short stacking energy: -68.152 Base-Backbone interact. energy: -0.005 local terms energy: -88.017042 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -23.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -219.164018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.164018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.164018 (E_RNA) where: Base-Base interactions energy: -139.974 where: short stacking energy: -70.664 Base-Backbone interact. energy: -0.123 local terms energy: -79.066900 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -212.544231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.544231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.544231 (E_RNA) where: Base-Base interactions energy: -133.927 where: short stacking energy: -62.704 Base-Backbone interact. energy: 0.034 local terms energy: -78.651322 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -13.332 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -175.658754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.658754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.658754 (E_RNA) where: Base-Base interactions energy: -111.256 where: short stacking energy: -49.113 Base-Backbone interact. energy: -2.693 local terms energy: -61.709490 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -8.297 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -7.240 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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -171.646803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.646803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.646803 (E_RNA) where: Base-Base interactions energy: -118.166 where: short stacking energy: -45.227 Base-Backbone interact. energy: 1.195 local terms energy: -54.675252 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -4.504 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -90.516505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.516505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.516505 (E_RNA) where: Base-Base interactions energy: -31.411 where: short stacking energy: -29.285 Base-Backbone interact. energy: 0.839 local terms energy: -59.944758 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -92.598894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.598894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.598894 (E_RNA) where: Base-Base interactions energy: -31.383 where: short stacking energy: -19.855 Base-Backbone interact. energy: -0.210 local terms energy: -61.006497 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -12.881 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: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -86.106634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.106634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.106634 (E_RNA) where: Base-Base interactions energy: -40.322 where: short stacking energy: -36.404 Base-Backbone interact. energy: -0.606 local terms energy: -45.178859 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -0.739 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: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -79.327180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.327180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.327180 (E_RNA) where: Base-Base interactions energy: -33.014 where: short stacking energy: -23.246 Base-Backbone interact. energy: -0.178 local terms energy: -46.134915 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -9.636 flat angles P-C4'-P energy: -8.938 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: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -229.732701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.732701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.732701 (E_RNA) where: Base-Base interactions energy: -147.301 where: short stacking energy: -75.391 Base-Backbone interact. energy: -0.006 local terms energy: -82.425494 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -232.082723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.082723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.082723 (E_RNA) where: Base-Base interactions energy: -150.023 where: short stacking energy: -78.296 Base-Backbone interact. energy: -0.123 local terms energy: -81.936706 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -23.842 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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -223.844699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.844699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.844699 (E_RNA) where: Base-Base interactions energy: -147.640 where: short stacking energy: -67.661 Base-Backbone interact. energy: 0.444 local terms energy: -76.649117 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -211.159292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.159292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.159292 (E_RNA) where: Base-Base interactions energy: -135.162 where: short stacking energy: -59.135 Base-Backbone interact. energy: -0.582 local terms energy: -75.415340 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -15.734 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: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -212.308868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.308868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.308868 (E_RNA) where: Base-Base interactions energy: -140.531 where: short stacking energy: -67.216 Base-Backbone interact. energy: -0.002 local terms energy: -71.775428 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -6.205 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -181.475408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.475408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.475408 (E_RNA) where: Base-Base interactions energy: -130.401 where: short stacking energy: -50.630 Base-Backbone interact. energy: -0.158 local terms energy: -50.916732 where: bonds (distance) C4'-P energy: -8.606 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -4.483 tors. eta vs tors. theta energy: -12.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -106.317675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.317675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.317675 (E_RNA) where: Base-Base interactions energy: -42.091 where: short stacking energy: -36.764 Base-Backbone interact. energy: -0.274 local terms energy: -63.953181 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -90.261140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.261140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.261140 (E_RNA) where: Base-Base interactions energy: -35.920 where: short stacking energy: -21.359 Base-Backbone interact. energy: -0.454 local terms energy: -53.886975 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -0.854 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: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -83.912749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.912749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.912749 (E_RNA) where: Base-Base interactions energy: -32.593 where: short stacking energy: -17.525 Base-Backbone interact. energy: 2.683 local terms energy: -54.002747 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -82.605552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.605552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.605552 (E_RNA) where: Base-Base interactions energy: -33.444 where: short stacking energy: -31.227 Base-Backbone interact. energy: -0.794 local terms energy: -48.367337 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -233.895316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.895316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.895316 (E_RNA) where: Base-Base interactions energy: -154.458 where: short stacking energy: -76.447 Base-Backbone interact. energy: -0.003 local terms energy: -79.434831 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -236.419611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.419611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.419611 (E_RNA) where: Base-Base interactions energy: -149.074 where: short stacking energy: -75.879 Base-Backbone interact. energy: -0.001 local terms energy: -87.344314 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -217.131281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.131281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.131281 (E_RNA) where: Base-Base interactions energy: -137.791 where: short stacking energy: -66.887 Base-Backbone interact. energy: -0.185 local terms energy: -79.155082 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -18.932 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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -223.587988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.587988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.587988 (E_RNA) where: Base-Base interactions energy: -138.517 where: short stacking energy: -72.381 Base-Backbone interact. energy: -0.005 local terms energy: -85.065429 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -23.757 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: 172 Temperature: 1.100000 Total energy: -211.402472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.402472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.402472 (E_RNA) where: Base-Base interactions energy: -129.619 where: short stacking energy: -57.226 Base-Backbone interact. energy: -0.057 local terms energy: -81.726029 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -181.615171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.615171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.615171 (E_RNA) where: Base-Base interactions energy: -115.141 where: short stacking energy: -51.978 Base-Backbone interact. energy: -0.001 local terms energy: -66.472723 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -119.921244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.921244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.921244 (E_RNA) where: Base-Base interactions energy: -60.207 where: short stacking energy: -25.774 Base-Backbone interact. energy: -0.755 local terms energy: -58.959508 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -12.826 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: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -91.385723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.385723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.385723 (E_RNA) where: Base-Base interactions energy: -38.397 where: short stacking energy: -12.419 Base-Backbone interact. energy: -0.211 local terms energy: -52.777872 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -75.461372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.461372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.461372 (E_RNA) where: Base-Base interactions energy: -30.449 where: short stacking energy: -19.730 Base-Backbone interact. energy: 0.592 local terms energy: -45.605011 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -6.316 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: 0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -73.926029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.926029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.926029 (E_RNA) where: Base-Base interactions energy: -23.467 where: short stacking energy: -18.218 Base-Backbone interact. energy: -0.130 local terms energy: -50.329608 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -2.378 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -237.602363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.602363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.602363 (E_RNA) where: Base-Base interactions energy: -155.591 where: short stacking energy: -77.444 Base-Backbone interact. energy: -0.017 local terms energy: -81.993757 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -236.348856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.348856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.348856 (E_RNA) where: Base-Base interactions energy: -148.305 where: short stacking energy: -70.108 Base-Backbone interact. energy: -0.010 local terms energy: -88.034474 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -220.886761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.886761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.886761 (E_RNA) where: Base-Base interactions energy: -140.620 where: short stacking energy: -67.169 Base-Backbone interact. energy: 0.639 local terms energy: -80.904933 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -18.640 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: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -222.019798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.019798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.019798 (E_RNA) where: Base-Base interactions energy: -145.203 where: short stacking energy: -76.186 Base-Backbone interact. energy: -0.009 local terms energy: -76.807455 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -199.083280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.083280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.083280 (E_RNA) where: Base-Base interactions energy: -125.102 where: short stacking energy: -58.656 Base-Backbone interact. energy: -0.007 local terms energy: -73.974499 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -16.696 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: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -182.784267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.784267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.784267 (E_RNA) where: Base-Base interactions energy: -106.781 where: short stacking energy: -48.087 Base-Backbone interact. energy: -0.751 local terms energy: -75.252707 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -14.524 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: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -115.559346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.559346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.559346 (E_RNA) where: Base-Base interactions energy: -66.858 where: short stacking energy: -38.581 Base-Backbone interact. energy: 2.554 local terms energy: -51.255193 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -4.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -107.334613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.334613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.334613 (E_RNA) where: Base-Base interactions energy: -47.334 where: short stacking energy: -21.039 Base-Backbone interact. energy: -0.764 local terms energy: -59.236438 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -5.480 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: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -95.983051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.983051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.983051 (E_RNA) where: Base-Base interactions energy: -36.646 where: short stacking energy: -30.365 Base-Backbone interact. energy: -0.141 local terms energy: -59.195956 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -76.846800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.846800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.846800 (E_RNA) where: Base-Base interactions energy: -23.772 where: short stacking energy: -9.543 Base-Backbone interact. energy: -0.388 local terms energy: -52.686860 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: 3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -243.917551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.917551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.917551 (E_RNA) where: Base-Base interactions energy: -151.831 where: short stacking energy: -74.525 Base-Backbone interact. energy: -0.001 local terms energy: -92.085791 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -26.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -231.235377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.235377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.235377 (E_RNA) where: Base-Base interactions energy: -147.655 where: short stacking energy: -72.542 Base-Backbone interact. energy: -0.005 local terms energy: -83.575689 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -230.179075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.179075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.179075 (E_RNA) where: Base-Base interactions energy: -146.057 where: short stacking energy: -62.573 Base-Backbone interact. energy: -0.117 local terms energy: -84.004834 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -218.970596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.970596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.970596 (E_RNA) where: Base-Base interactions energy: -142.155 where: short stacking energy: -67.107 Base-Backbone interact. energy: -0.010 local terms energy: -76.805216 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -171.103285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.103285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.103285 (E_RNA) where: Base-Base interactions energy: -112.006 where: short stacking energy: -44.756 Base-Backbone interact. energy: -0.096 local terms energy: -59.001569 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -179.265658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.265658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.265658 (E_RNA) where: Base-Base interactions energy: -114.752 where: short stacking energy: -54.617 Base-Backbone interact. energy: 0.101 local terms energy: -64.614728 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -10.195 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: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -87.873122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.873122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.873122 (E_RNA) where: Base-Base interactions energy: -35.420 where: short stacking energy: -18.776 Base-Backbone interact. energy: 0.039 local terms energy: -52.492330 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -9.593 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: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -96.939865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.939865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.939865 (E_RNA) where: Base-Base interactions energy: -43.368 where: short stacking energy: -33.903 Base-Backbone interact. energy: -0.137 local terms energy: -53.434683 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -9.151 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -99.764170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.764170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.764170 (E_RNA) where: Base-Base interactions energy: -43.353 where: short stacking energy: -31.908 Base-Backbone interact. energy: -0.215 local terms energy: -56.196103 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -78.689793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.689793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.689793 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -20.452 Base-Backbone interact. energy: 0.513 local terms energy: -36.166202 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -10.126 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -2.091 tors. eta vs tors. theta energy: 0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -245.955189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.955189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.955189 (E_RNA) where: Base-Base interactions energy: -157.375 where: short stacking energy: -75.994 Base-Backbone interact. energy: -0.000 local terms energy: -88.579978 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -236.932004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.932004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.932004 (E_RNA) where: Base-Base interactions energy: -150.639 where: short stacking energy: -81.852 Base-Backbone interact. energy: -0.000 local terms energy: -86.292648 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -219.222196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.222196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.222196 (E_RNA) where: Base-Base interactions energy: -137.637 where: short stacking energy: -57.191 Base-Backbone interact. energy: -0.143 local terms energy: -81.442043 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -16.643 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: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -222.572055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.572055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.572055 (E_RNA) where: Base-Base interactions energy: -142.322 where: short stacking energy: -63.829 Base-Backbone interact. energy: -0.358 local terms energy: -79.891494 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -172.437177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.437177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.437177 (E_RNA) where: Base-Base interactions energy: -104.850 where: short stacking energy: -49.600 Base-Backbone interact. energy: -0.258 local terms energy: -67.329684 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -11.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -108.265929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.265929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.265929 (E_RNA) where: Base-Base interactions energy: -50.307 where: short stacking energy: -38.476 Base-Backbone interact. energy: -0.592 local terms energy: -57.366192 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -8.884 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -165.004262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.004262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.004262 (E_RNA) where: Base-Base interactions energy: -105.528 where: short stacking energy: -39.649 Base-Backbone interact. energy: -0.177 local terms energy: -59.298785 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -84.311037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.311037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.311037 (E_RNA) where: Base-Base interactions energy: -25.008 where: short stacking energy: -25.008 Base-Backbone interact. energy: -0.011 local terms energy: -59.292240 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -94.131521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.131521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.131521 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -32.770 Base-Backbone interact. energy: -0.188 local terms energy: -48.391201 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -11.113 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -76.077377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.077377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.077377 (E_RNA) where: Base-Base interactions energy: -29.185 where: short stacking energy: -21.911 Base-Backbone interact. energy: -0.264 local terms energy: -46.627839 where: bonds (distance) C4'-P energy: -8.909 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -9.609 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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -243.229974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.229974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.229974 (E_RNA) where: Base-Base interactions energy: -154.539 where: short stacking energy: -77.704 Base-Backbone interact. energy: -0.024 local terms energy: -88.666844 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -234.385417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.385417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.385417 (E_RNA) where: Base-Base interactions energy: -148.161 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.074 local terms energy: -86.150228 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -222.457422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.457422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.457422 (E_RNA) where: Base-Base interactions energy: -143.211 where: short stacking energy: -70.328 Base-Backbone interact. energy: -0.196 local terms energy: -79.050412 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -215.359787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.359787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.359787 (E_RNA) where: Base-Base interactions energy: -142.733 where: short stacking energy: -64.537 Base-Backbone interact. energy: -0.010 local terms energy: -72.616761 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -191.769214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.769214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.769214 (E_RNA) where: Base-Base interactions energy: -127.259 where: short stacking energy: -54.320 Base-Backbone interact. energy: -0.251 local terms energy: -64.259077 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -111.678811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.678811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.678811 (E_RNA) where: Base-Base interactions energy: -48.393 where: short stacking energy: -33.471 Base-Backbone interact. energy: -0.228 local terms energy: -63.058556 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -143.652297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.652297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.652297 (E_RNA) where: Base-Base interactions energy: -76.773 where: short stacking energy: -35.452 Base-Backbone interact. energy: 0.305 local terms energy: -67.184068 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -10.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -84.320898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.320898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.320898 (E_RNA) where: Base-Base interactions energy: -29.812 where: short stacking energy: -20.198 Base-Backbone interact. energy: -0.197 local terms energy: -54.311869 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -86.920873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.920873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.920873 (E_RNA) where: Base-Base interactions energy: -28.824 where: short stacking energy: -28.824 Base-Backbone interact. energy: -0.113 local terms energy: -57.984133 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -8.073 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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -83.921795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.921795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.921795 (E_RNA) where: Base-Base interactions energy: -37.343 where: short stacking energy: -23.471 Base-Backbone interact. energy: -0.295 local terms energy: -46.284086 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -9.609 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -235.477049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.477049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.477049 (E_RNA) where: Base-Base interactions energy: -157.713 where: short stacking energy: -81.389 Base-Backbone interact. energy: -0.007 local terms energy: -77.757093 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -21.475 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: 177 Temperature: 0.950000 Total energy: -230.908544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.908544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.908544 (E_RNA) where: Base-Base interactions energy: -151.556 where: short stacking energy: -73.565 Base-Backbone interact. energy: -0.001 local terms energy: -79.351456 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -223.378902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.378902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.378902 (E_RNA) where: Base-Base interactions energy: -138.432 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.429 local terms energy: -84.517316 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -218.484426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.484426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.484426 (E_RNA) where: Base-Base interactions energy: -142.012 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.009 local terms energy: -76.463306 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -210.212386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.212386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.212386 (E_RNA) where: Base-Base interactions energy: -135.908 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.181 local terms energy: -74.122741 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -167.579716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.579716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.579716 (E_RNA) where: Base-Base interactions energy: -101.424 where: short stacking energy: -46.304 Base-Backbone interact. energy: -0.317 local terms energy: -65.838625 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -9.756 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -99.888896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.888896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.888896 (E_RNA) where: Base-Base interactions energy: -46.428 where: short stacking energy: -30.339 Base-Backbone interact. energy: -0.035 local terms energy: -53.426016 where: bonds (distance) C4'-P energy: -9.781 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -91.962954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.962954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.962954 (E_RNA) where: Base-Base interactions energy: -40.793 where: short stacking energy: -25.716 Base-Backbone interact. energy: -0.142 local terms energy: -51.028141 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -9.446 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -78.220522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.220522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.220522 (E_RNA) where: Base-Base interactions energy: -20.592 where: short stacking energy: -20.543 Base-Backbone interact. energy: -0.130 local terms energy: -57.498261 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -6.394 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: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -85.739323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.739323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.739323 (E_RNA) where: Base-Base interactions energy: -31.932 where: short stacking energy: -20.797 Base-Backbone interact. energy: -1.022 local terms energy: -52.784733 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -231.967305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.967305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.967305 (E_RNA) where: Base-Base interactions energy: -147.792 where: short stacking energy: -66.867 Base-Backbone interact. energy: -0.007 local terms energy: -84.168540 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -235.876595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.876595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.876595 (E_RNA) where: Base-Base interactions energy: -150.980 where: short stacking energy: -78.163 Base-Backbone interact. energy: -0.094 local terms energy: -84.802720 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -224.392849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.392849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.392849 (E_RNA) where: Base-Base interactions energy: -147.624 where: short stacking energy: -63.898 Base-Backbone interact. energy: -0.214 local terms energy: -76.554602 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -219.125344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.125344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.125344 (E_RNA) where: Base-Base interactions energy: -147.858 where: short stacking energy: -65.563 Base-Backbone interact. energy: -1.464 local terms energy: -69.803203 where: bonds (distance) C4'-P energy: -5.140 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -18.234 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: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -218.518272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.518272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.518272 (E_RNA) where: Base-Base interactions energy: -146.595 where: short stacking energy: -64.964 Base-Backbone interact. energy: -0.112 local terms energy: -71.811848 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -171.303166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.303166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.303166 (E_RNA) where: Base-Base interactions energy: -102.488 where: short stacking energy: -53.176 Base-Backbone interact. energy: -0.515 local terms energy: -68.300484 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -106.116124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.116124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.116124 (E_RNA) where: Base-Base interactions energy: -53.824 where: short stacking energy: -23.102 Base-Backbone interact. energy: -0.332 local terms energy: -51.960265 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: 0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -83.057256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.057256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.057256 (E_RNA) where: Base-Base interactions energy: -35.221 where: short stacking energy: -22.012 Base-Backbone interact. energy: 0.053 local terms energy: -47.889338 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -92.428062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.428062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.428062 (E_RNA) where: Base-Base interactions energy: -37.864 where: short stacking energy: -31.880 Base-Backbone interact. energy: -0.253 local terms energy: -54.311093 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -77.570712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.570712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.570712 (E_RNA) where: Base-Base interactions energy: -23.283 where: short stacking energy: -20.080 Base-Backbone interact. energy: 1.585 local terms energy: -55.873208 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -8.668 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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -229.165206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.165206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.165206 (E_RNA) where: Base-Base interactions energy: -146.563 where: short stacking energy: -77.266 Base-Backbone interact. energy: -0.006 local terms energy: -82.596346 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -23.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -227.455847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.455847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.455847 (E_RNA) where: Base-Base interactions energy: -140.128 where: short stacking energy: -68.061 Base-Backbone interact. energy: -0.006 local terms energy: -87.322025 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -21.866 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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -225.464140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.464140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.464140 (E_RNA) where: Base-Base interactions energy: -149.117 where: short stacking energy: -68.398 Base-Backbone interact. energy: 0.475 local terms energy: -76.822943 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -221.818766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.818766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.818766 (E_RNA) where: Base-Base interactions energy: -136.076 where: short stacking energy: -67.198 Base-Backbone interact. energy: -0.077 local terms energy: -85.665724 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -194.419977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.419977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.419977 (E_RNA) where: Base-Base interactions energy: -120.962 where: short stacking energy: -52.906 Base-Backbone interact. energy: -0.171 local terms energy: -73.286137 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -17.840 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: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -200.388517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.388517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.388517 (E_RNA) where: Base-Base interactions energy: -138.501 where: short stacking energy: -62.130 Base-Backbone interact. energy: 3.701 local terms energy: -65.589359 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -81.365215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.365215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.365215 (E_RNA) where: Base-Base interactions energy: -27.476 where: short stacking energy: -25.473 Base-Backbone interact. energy: 1.056 local terms energy: -54.945090 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -85.688213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.688213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.688213 (E_RNA) where: Base-Base interactions energy: -37.258 where: short stacking energy: -30.063 Base-Backbone interact. energy: -0.298 local terms energy: -48.131709 where: bonds (distance) C4'-P energy: -8.938 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -3.307 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: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -86.054133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.054133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.054133 (E_RNA) where: Base-Base interactions energy: -26.862 where: short stacking energy: -26.862 Base-Backbone interact. energy: -0.144 local terms energy: -59.047754 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -82.982186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.982186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.982186 (E_RNA) where: Base-Base interactions energy: -25.375 where: short stacking energy: -25.279 Base-Backbone interact. energy: -0.272 local terms energy: -57.334523 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -10.200 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -226.330010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.330010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.330010 (E_RNA) where: Base-Base interactions energy: -140.296 where: short stacking energy: -62.051 Base-Backbone interact. energy: -0.046 local terms energy: -85.987695 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -235.666603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.666603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.666603 (E_RNA) where: Base-Base interactions energy: -152.471 where: short stacking energy: -71.981 Base-Backbone interact. energy: -0.218 local terms energy: -82.977255 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -220.797559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.797559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.797559 (E_RNA) where: Base-Base interactions energy: -147.739 where: short stacking energy: -70.844 Base-Backbone interact. energy: 0.252 local terms energy: -73.310412 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -221.826117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.826117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.826117 (E_RNA) where: Base-Base interactions energy: -143.584 where: short stacking energy: -58.919 Base-Backbone interact. energy: -0.005 local terms energy: -78.236727 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -19.670 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: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -197.677918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.677918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.677918 (E_RNA) where: Base-Base interactions energy: -126.879 where: short stacking energy: -60.926 Base-Backbone interact. energy: -0.020 local terms energy: -70.778828 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -190.326640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.326640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.326640 (E_RNA) where: Base-Base interactions energy: -119.682 where: short stacking energy: -47.104 Base-Backbone interact. energy: 1.370 local terms energy: -72.014613 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -101.368932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.368932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.368932 (E_RNA) where: Base-Base interactions energy: -40.738 where: short stacking energy: -27.867 Base-Backbone interact. energy: -0.089 local terms energy: -60.542113 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -98.195235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.195235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.195235 (E_RNA) where: Base-Base interactions energy: -41.140 where: short stacking energy: -29.214 Base-Backbone interact. energy: -0.380 local terms energy: -56.675600 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -82.515737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.515737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.515737 (E_RNA) where: Base-Base interactions energy: -24.733 where: short stacking energy: -24.527 Base-Backbone interact. energy: -0.330 local terms energy: -57.452742 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -79.276006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.276006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.276006 (E_RNA) where: Base-Base interactions energy: -26.802 where: short stacking energy: -10.057 Base-Backbone interact. energy: -0.677 local terms energy: -51.797178 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -8.995 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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -233.082308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.082308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.082308 (E_RNA) where: Base-Base interactions energy: -148.247 where: short stacking energy: -70.790 Base-Backbone interact. energy: -0.010 local terms energy: -84.824988 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -229.015511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.015511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.015511 (E_RNA) where: Base-Base interactions energy: -145.621 where: short stacking energy: -64.362 Base-Backbone interact. energy: -0.110 local terms energy: -83.284783 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -224.694656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.694656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.694656 (E_RNA) where: Base-Base interactions energy: -140.830 where: short stacking energy: -61.495 Base-Backbone interact. energy: 0.042 local terms energy: -83.906480 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -220.571266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.571266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.571266 (E_RNA) where: Base-Base interactions energy: -144.744 where: short stacking energy: -68.282 Base-Backbone interact. energy: -0.012 local terms energy: -75.814943 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -221.989971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.989971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.989971 (E_RNA) where: Base-Base interactions energy: -140.100 where: short stacking energy: -65.784 Base-Backbone interact. energy: -0.209 local terms energy: -81.681151 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -209.220259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.220259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.220259 (E_RNA) where: Base-Base interactions energy: -140.193 where: short stacking energy: -69.357 Base-Backbone interact. energy: -0.007 local terms energy: -69.019755 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -11.341 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -91.593967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.593967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.593967 (E_RNA) where: Base-Base interactions energy: -32.370 where: short stacking energy: -32.370 Base-Backbone interact. energy: -0.139 local terms energy: -59.085460 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -3.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -84.382911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.382911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.382911 (E_RNA) where: Base-Base interactions energy: -40.291 where: short stacking energy: -33.187 Base-Backbone interact. energy: -0.325 local terms energy: -43.767417 where: bonds (distance) C4'-P energy: -6.731 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: 0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -84.425677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.425677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.425677 (E_RNA) where: Base-Base interactions energy: -35.352 where: short stacking energy: -29.730 Base-Backbone interact. energy: -0.174 local terms energy: -48.900075 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -77.382078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.382078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.382078 (E_RNA) where: Base-Base interactions energy: -30.782 where: short stacking energy: -26.936 Base-Backbone interact. energy: 0.077 local terms energy: -46.676539 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -9.198 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -235.771543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.771543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.771543 (E_RNA) where: Base-Base interactions energy: -152.872 where: short stacking energy: -74.400 Base-Backbone interact. energy: 0.815 local terms energy: -83.714823 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -232.331307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.331307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.331307 (E_RNA) where: Base-Base interactions energy: -146.537 where: short stacking energy: -70.758 Base-Backbone interact. energy: -0.000 local terms energy: -85.793597 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -228.688375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.688375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.688375 (E_RNA) where: Base-Base interactions energy: -146.611 where: short stacking energy: -70.676 Base-Backbone interact. energy: -0.003 local terms energy: -82.074278 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -225.243039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.243039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.243039 (E_RNA) where: Base-Base interactions energy: -147.166 where: short stacking energy: -67.707 Base-Backbone interact. energy: -0.164 local terms energy: -77.913687 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -215.767150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.767150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.767150 (E_RNA) where: Base-Base interactions energy: -137.739 where: short stacking energy: -64.451 Base-Backbone interact. energy: -0.166 local terms energy: -77.862239 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -13.707 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -212.630015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.630015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.630015 (E_RNA) where: Base-Base interactions energy: -144.535 where: short stacking energy: -68.854 Base-Backbone interact. energy: -0.231 local terms energy: -67.864108 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -2.945 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -94.442021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.442021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.442021 (E_RNA) where: Base-Base interactions energy: -36.275 where: short stacking energy: -25.689 Base-Backbone interact. energy: -0.957 local terms energy: -57.210039 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -4.335 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: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -84.076339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.076339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.076339 (E_RNA) where: Base-Base interactions energy: -27.997 where: short stacking energy: -21.097 Base-Backbone interact. energy: 0.407 local terms energy: -56.485636 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -9.707 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -9.417 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: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -83.005222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.005222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.005222 (E_RNA) where: Base-Base interactions energy: -29.005 where: short stacking energy: -29.005 Base-Backbone interact. energy: -0.204 local terms energy: -53.797106 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -9.559 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -75.617863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.617863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.617863 (E_RNA) where: Base-Base interactions energy: -31.429 where: short stacking energy: -31.429 Base-Backbone interact. energy: -0.068 local terms energy: -44.121229 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -0.631 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -240.384774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.384774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.384774 (E_RNA) where: Base-Base interactions energy: -152.785 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.015 local terms energy: -87.584433 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -225.702264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.702264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.702264 (E_RNA) where: Base-Base interactions energy: -148.264 where: short stacking energy: -61.075 Base-Backbone interact. energy: -0.152 local terms energy: -77.286103 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -9.917 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: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -213.591645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.591645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.591645 (E_RNA) where: Base-Base interactions energy: -132.616 where: short stacking energy: -66.400 Base-Backbone interact. energy: -0.089 local terms energy: -80.887110 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -21.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -216.649041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.649041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.649041 (E_RNA) where: Base-Base interactions energy: -137.396 where: short stacking energy: -64.988 Base-Backbone interact. energy: -0.025 local terms energy: -79.228132 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -207.580791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.580791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.580791 (E_RNA) where: Base-Base interactions energy: -132.030 where: short stacking energy: -62.541 Base-Backbone interact. energy: -0.082 local terms energy: -75.468434 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -185.548961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.548961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.548961 (E_RNA) where: Base-Base interactions energy: -118.276 where: short stacking energy: -46.764 Base-Backbone interact. energy: -0.082 local terms energy: -67.191466 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -9.861 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: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -102.863552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.863552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.863552 (E_RNA) where: Base-Base interactions energy: -34.662 where: short stacking energy: -31.343 Base-Backbone interact. energy: -0.129 local terms energy: -68.072287 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -87.831579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.831579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.831579 (E_RNA) where: Base-Base interactions energy: -30.859 where: short stacking energy: -24.952 Base-Backbone interact. energy: 0.129 local terms energy: -57.101361 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -96.069300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.069300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.069300 (E_RNA) where: Base-Base interactions energy: -55.715 where: short stacking energy: -16.918 Base-Backbone interact. energy: -0.335 local terms energy: -40.019198 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -0.386 tors. eta vs tors. theta energy: 3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -85.949923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.949923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.949923 (E_RNA) where: Base-Base interactions energy: -25.686 where: short stacking energy: -25.647 Base-Backbone interact. energy: -0.075 local terms energy: -60.188732 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -240.666299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.666299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.666299 (E_RNA) where: Base-Base interactions energy: -155.196 where: short stacking energy: -73.281 Base-Backbone interact. energy: -0.025 local terms energy: -85.445301 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -243.179430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.179430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.179430 (E_RNA) where: Base-Base interactions energy: -156.998 where: short stacking energy: -79.537 Base-Backbone interact. energy: -0.012 local terms energy: -86.169492 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -213.387294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.387294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.387294 (E_RNA) where: Base-Base interactions energy: -136.048 where: short stacking energy: -66.691 Base-Backbone interact. energy: 0.268 local terms energy: -77.606776 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -222.120315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.120315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.120315 (E_RNA) where: Base-Base interactions energy: -141.623 where: short stacking energy: -71.337 Base-Backbone interact. energy: 0.341 local terms energy: -80.838280 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -202.455737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.455737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.455737 (E_RNA) where: Base-Base interactions energy: -125.673 where: short stacking energy: -66.521 Base-Backbone interact. energy: -0.159 local terms energy: -76.623495 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -187.960111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.960111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.960111 (E_RNA) where: Base-Base interactions energy: -121.009 where: short stacking energy: -55.135 Base-Backbone interact. energy: 0.512 local terms energy: -67.463312 where: bonds (distance) C4'-P energy: -5.427 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -101.098168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.098168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.098168 (E_RNA) where: Base-Base interactions energy: -40.762 where: short stacking energy: -33.720 Base-Backbone interact. energy: -0.165 local terms energy: -60.170811 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -11.607 flat angles P-C4'-P energy: -11.897 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: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -87.850838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.850838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.850838 (E_RNA) where: Base-Base interactions energy: -32.580 where: short stacking energy: -23.113 Base-Backbone interact. energy: -0.964 local terms energy: -54.306214 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -1.557 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: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -83.162306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.162306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.162306 (E_RNA) where: Base-Base interactions energy: -28.328 where: short stacking energy: -23.713 Base-Backbone interact. energy: -0.143 local terms energy: -54.691275 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -10.764 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -84.027742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.027742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.027742 (E_RNA) where: Base-Base interactions energy: -28.367 where: short stacking energy: -20.375 Base-Backbone interact. energy: -0.641 local terms energy: -55.019914 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -3.572 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -231.119493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.119493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.119493 (E_RNA) where: Base-Base interactions energy: -150.002 where: short stacking energy: -76.104 Base-Backbone interact. energy: -0.012 local terms energy: -81.106153 where: bonds (distance) C4'-P energy: -6.239 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -232.479273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.479273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.479273 (E_RNA) where: Base-Base interactions energy: -152.906 where: short stacking energy: -75.345 Base-Backbone interact. energy: 0.134 local terms energy: -79.707421 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -222.385834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.385834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.385834 (E_RNA) where: Base-Base interactions energy: -136.708 where: short stacking energy: -65.104 Base-Backbone interact. energy: -0.887 local terms energy: -84.790801 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -213.900537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.900537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.900537 (E_RNA) where: Base-Base interactions energy: -133.097 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.810 local terms energy: -79.993334 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -188.935597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.935597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.935597 (E_RNA) where: Base-Base interactions energy: -120.273 where: short stacking energy: -54.456 Base-Backbone interact. energy: -0.082 local terms energy: -68.580646 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -14.679 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: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -183.567378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.567378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.567378 (E_RNA) where: Base-Base interactions energy: -114.476 where: short stacking energy: -52.584 Base-Backbone interact. energy: -0.538 local terms energy: -68.552996 where: bonds (distance) C4'-P energy: -9.243 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -13.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -119.308973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.308973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.308973 (E_RNA) where: Base-Base interactions energy: -62.461 where: short stacking energy: -32.811 Base-Backbone interact. energy: -0.261 local terms energy: -56.586908 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -99.556792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.556792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.556792 (E_RNA) where: Base-Base interactions energy: -42.224 where: short stacking energy: -19.149 Base-Backbone interact. energy: -0.583 local terms energy: -56.749559 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -7.801 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: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -88.561047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.561047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.561047 (E_RNA) where: Base-Base interactions energy: -32.833 where: short stacking energy: -26.329 Base-Backbone interact. energy: -0.697 local terms energy: -55.030782 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -84.636139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.636139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.636139 (E_RNA) where: Base-Base interactions energy: -32.990 where: short stacking energy: -27.204 Base-Backbone interact. energy: 0.735 local terms energy: -52.381099 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -241.797172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.797172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.797172 (E_RNA) where: Base-Base interactions energy: -161.555 where: short stacking energy: -77.161 Base-Backbone interact. energy: -0.047 local terms energy: -80.195354 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -22.813 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -230.953406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.953406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.953406 (E_RNA) where: Base-Base interactions energy: -147.942 where: short stacking energy: -72.708 Base-Backbone interact. energy: -0.698 local terms energy: -82.313729 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -226.654561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.654561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.654561 (E_RNA) where: Base-Base interactions energy: -146.743 where: short stacking energy: -77.034 Base-Backbone interact. energy: -0.022 local terms energy: -79.889438 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -22.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -218.422741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.422741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.422741 (E_RNA) where: Base-Base interactions energy: -144.898 where: short stacking energy: -68.767 Base-Backbone interact. energy: -0.003 local terms energy: -73.521770 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -18.127 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: 186 Temperature: 1.100000 Total energy: -214.835695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.835695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.835695 (E_RNA) where: Base-Base interactions energy: -138.267 where: short stacking energy: -59.593 Base-Backbone interact. energy: -0.196 local terms energy: -76.373095 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -14.897 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: 186 Temperature: 1.150000 Total energy: -186.698029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.698029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.698029 (E_RNA) where: Base-Base interactions energy: -109.374 where: short stacking energy: -44.137 Base-Backbone interact. energy: -0.089 local terms energy: -77.235076 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -16.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -98.180768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.180768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.180768 (E_RNA) where: Base-Base interactions energy: -36.423 where: short stacking energy: -32.778 Base-Backbone interact. energy: -0.451 local terms energy: -61.306271 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -86.048503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.048503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.048503 (E_RNA) where: Base-Base interactions energy: -27.012 where: short stacking energy: -26.078 Base-Backbone interact. energy: -0.146 local terms energy: -58.890460 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -80.183620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.183620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.183620 (E_RNA) where: Base-Base interactions energy: -35.321 where: short stacking energy: -21.139 Base-Backbone interact. energy: -0.273 local terms energy: -44.589521 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -1.286 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: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -83.603737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.603737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.603737 (E_RNA) where: Base-Base interactions energy: -27.101 where: short stacking energy: -27.101 Base-Backbone interact. energy: 2.878 local terms energy: -59.380455 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -243.129007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.129007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.129007 (E_RNA) where: Base-Base interactions energy: -158.509 where: short stacking energy: -79.948 Base-Backbone interact. energy: 0.085 local terms energy: -84.704934 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -229.864688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.864688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.864688 (E_RNA) where: Base-Base interactions energy: -158.765 where: short stacking energy: -76.173 Base-Backbone interact. energy: 0.423 local terms energy: -71.523262 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -212.548553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.548553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.548553 (E_RNA) where: Base-Base interactions energy: -143.939 where: short stacking energy: -69.898 Base-Backbone interact. energy: -0.027 local terms energy: -68.582294 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -220.737508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.737508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.737508 (E_RNA) where: Base-Base interactions energy: -141.689 where: short stacking energy: -75.568 Base-Backbone interact. energy: -0.663 local terms energy: -78.385565 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -192.379364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.379364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.379364 (E_RNA) where: Base-Base interactions energy: -116.466 where: short stacking energy: -52.154 Base-Backbone interact. energy: -0.282 local terms energy: -75.631600 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -173.612595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.612595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.612595 (E_RNA) where: Base-Base interactions energy: -115.727 where: short stacking energy: -46.819 Base-Backbone interact. energy: -0.135 local terms energy: -57.750936 where: bonds (distance) C4'-P energy: -10.825 bonds (distance) P-C4' energy: -10.194 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -10.248 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: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -102.864054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.864054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.864054 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -36.805 Base-Backbone interact. energy: -0.411 local terms energy: -57.900529 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -88.879955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.879955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.879955 (E_RNA) where: Base-Base interactions energy: -28.905 where: short stacking energy: -28.905 Base-Backbone interact. energy: -0.247 local terms energy: -59.727775 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -6.575 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -4.058 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: 187 Temperature: 1.300000 Total energy: -91.583370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.583370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.583370 (E_RNA) where: Base-Base interactions energy: -40.783 where: short stacking energy: -18.598 Base-Backbone interact. energy: -0.590 local terms energy: -50.209731 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -11.113 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -1.511 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: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -81.750433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.750433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.750433 (E_RNA) where: Base-Base interactions energy: -29.178 where: short stacking energy: -29.178 Base-Backbone interact. energy: -0.038 local terms energy: -52.535117 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -4.099 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: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -233.084411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.084411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.084411 (E_RNA) where: Base-Base interactions energy: -146.387 where: short stacking energy: -72.854 Base-Backbone interact. energy: -0.014 local terms energy: -86.682934 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -228.510693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.510693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.510693 (E_RNA) where: Base-Base interactions energy: -141.380 where: short stacking energy: -71.379 Base-Backbone interact. energy: -0.041 local terms energy: -87.089041 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -222.756252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.756252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.756252 (E_RNA) where: Base-Base interactions energy: -138.225 where: short stacking energy: -63.746 Base-Backbone interact. energy: 0.203 local terms energy: -84.734279 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -218.299707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.299707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.299707 (E_RNA) where: Base-Base interactions energy: -136.739 where: short stacking energy: -60.848 Base-Backbone interact. energy: -0.050 local terms energy: -81.511024 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -211.142763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.142763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.142763 (E_RNA) where: Base-Base interactions energy: -139.393 where: short stacking energy: -60.833 Base-Backbone interact. energy: -0.002 local terms energy: -71.747432 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -173.905646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.905646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.905646 (E_RNA) where: Base-Base interactions energy: -116.062 where: short stacking energy: -49.261 Base-Backbone interact. energy: -0.135 local terms energy: -57.708979 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -7.642 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -9.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -88.862508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.862508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.862508 (E_RNA) where: Base-Base interactions energy: -33.979 where: short stacking energy: -29.378 Base-Backbone interact. energy: -0.024 local terms energy: -54.859193 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -111.622982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.622982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.622982 (E_RNA) where: Base-Base interactions energy: -63.361 where: short stacking energy: -23.387 Base-Backbone interact. energy: 1.218 local terms energy: -49.480218 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -9.234 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -87.905388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.905388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.905388 (E_RNA) where: Base-Base interactions energy: -38.387 where: short stacking energy: -26.377 Base-Backbone interact. energy: -0.419 local terms energy: -49.099389 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -78.180550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.180550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.180550 (E_RNA) where: Base-Base interactions energy: -30.145 where: short stacking energy: -30.145 Base-Backbone interact. energy: -0.160 local terms energy: -47.875569 where: bonds (distance) C4'-P energy: -9.659 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -6.977 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -227.294782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.294782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.294782 (E_RNA) where: Base-Base interactions energy: -147.345 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.099 local terms energy: -79.850928 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -10.950 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: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -226.719407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.719407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.719407 (E_RNA) where: Base-Base interactions energy: -143.515 where: short stacking energy: -74.508 Base-Backbone interact. energy: -0.010 local terms energy: -83.194266 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -228.553561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.553561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.553561 (E_RNA) where: Base-Base interactions energy: -144.897 where: short stacking energy: -67.319 Base-Backbone interact. energy: -0.034 local terms energy: -83.622006 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -21.143 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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -225.436602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.436602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.436602 (E_RNA) where: Base-Base interactions energy: -145.759 where: short stacking energy: -70.706 Base-Backbone interact. energy: -0.004 local terms energy: -79.672845 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -208.732335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.732335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.732335 (E_RNA) where: Base-Base interactions energy: -129.368 where: short stacking energy: -60.341 Base-Backbone interact. energy: -0.016 local terms energy: -79.348060 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -158.357882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.357882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.357882 (E_RNA) where: Base-Base interactions energy: -96.720 where: short stacking energy: -46.932 Base-Backbone interact. energy: -0.234 local terms energy: -61.404279 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -13.546 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -100.356328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.356328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.356328 (E_RNA) where: Base-Base interactions energy: -40.884 where: short stacking energy: -31.970 Base-Backbone interact. energy: -0.090 local terms energy: -59.381964 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -8.800 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: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -146.340054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.340054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.340054 (E_RNA) where: Base-Base interactions energy: -91.867 where: short stacking energy: -40.176 Base-Backbone interact. energy: -0.014 local terms energy: -54.459164 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -11.652 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: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -85.277918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.277918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.277918 (E_RNA) where: Base-Base interactions energy: -27.056 where: short stacking energy: -16.527 Base-Backbone interact. energy: -0.338 local terms energy: -57.883425 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -86.379884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.379884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.379884 (E_RNA) where: Base-Base interactions energy: -38.409 where: short stacking energy: -27.395 Base-Backbone interact. energy: -0.165 local terms energy: -47.806479 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -235.788207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.788207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.788207 (E_RNA) where: Base-Base interactions energy: -152.939 where: short stacking energy: -73.755 Base-Backbone interact. energy: -0.008 local terms energy: -82.841222 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -225.608639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.608639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.608639 (E_RNA) where: Base-Base interactions energy: -140.894 where: short stacking energy: -64.452 Base-Backbone interact. energy: 0.587 local terms energy: -85.300719 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -222.753983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.753983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.753983 (E_RNA) where: Base-Base interactions energy: -144.613 where: short stacking energy: -67.092 Base-Backbone interact. energy: -2.533 local terms energy: -75.608144 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -12.391 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: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -240.008349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.008349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.008349 (E_RNA) where: Base-Base interactions energy: -152.614 where: short stacking energy: -83.736 Base-Backbone interact. energy: 0.533 local terms energy: -87.928102 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -209.967929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.967929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.967929 (E_RNA) where: Base-Base interactions energy: -139.417 where: short stacking energy: -59.026 Base-Backbone interact. energy: -0.134 local terms energy: -70.416583 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -178.368694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.368694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.368694 (E_RNA) where: Base-Base interactions energy: -105.367 where: short stacking energy: -42.973 Base-Backbone interact. energy: -0.841 local terms energy: -72.160641 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -14.698 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: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -159.125013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.125013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.125013 (E_RNA) where: Base-Base interactions energy: -98.966 where: short stacking energy: -47.339 Base-Backbone interact. energy: -0.067 local terms energy: -60.092349 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -9.474 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -12.165 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: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -93.830908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.830908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.830908 (E_RNA) where: Base-Base interactions energy: -37.607 where: short stacking energy: -33.292 Base-Backbone interact. energy: -0.048 local terms energy: -56.176377 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -87.623871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.623871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.623871 (E_RNA) where: Base-Base interactions energy: -35.795 where: short stacking energy: -22.034 Base-Backbone interact. energy: -0.453 local terms energy: -51.375589 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: 0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -77.487865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.487865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.487865 (E_RNA) where: Base-Base interactions energy: -31.566 where: short stacking energy: -13.357 Base-Backbone interact. energy: -0.294 local terms energy: -45.627858 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: 3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -233.585605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.585605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.585605 (E_RNA) where: Base-Base interactions energy: -149.149 where: short stacking energy: -71.521 Base-Backbone interact. energy: -0.029 local terms energy: -84.407118 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -224.241642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.241642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.241642 (E_RNA) where: Base-Base interactions energy: -143.150 where: short stacking energy: -74.243 Base-Backbone interact. energy: 0.848 local terms energy: -81.940554 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -21.759 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: 191 Temperature: 1.000000 Total energy: -223.905100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.905100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.905100 (E_RNA) where: Base-Base interactions energy: -144.306 where: short stacking energy: -65.153 Base-Backbone interact. energy: -0.003 local terms energy: -79.595888 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -20.648 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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -217.245376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.245376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.245376 (E_RNA) where: Base-Base interactions energy: -141.324 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.455 local terms energy: -75.465566 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -18.800 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: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -216.842294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.842294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.842294 (E_RNA) where: Base-Base interactions energy: -150.526 where: short stacking energy: -61.519 Base-Backbone interact. energy: -0.118 local terms energy: -66.198938 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -16.306 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -173.559566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.559566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.559566 (E_RNA) where: Base-Base interactions energy: -111.871 where: short stacking energy: -50.010 Base-Backbone interact. energy: -0.726 local terms energy: -60.962411 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -169.771637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.771637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.771637 (E_RNA) where: Base-Base interactions energy: -102.761 where: short stacking energy: -45.504 Base-Backbone interact. energy: -0.057 local terms energy: -66.953040 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -74.735915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.735915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.735915 (E_RNA) where: Base-Base interactions energy: -21.530 where: short stacking energy: -18.836 Base-Backbone interact. energy: -0.052 local terms energy: -53.153874 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -75.451066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.451066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.451066 (E_RNA) where: Base-Base interactions energy: -28.555 where: short stacking energy: -27.351 Base-Backbone interact. energy: -0.369 local terms energy: -46.527805 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: 2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -75.407835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.407835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.407835 (E_RNA) where: Base-Base interactions energy: -21.490 where: short stacking energy: -20.164 Base-Backbone interact. energy: 1.607 local terms energy: -55.524473 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -230.030971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.030971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.030971 (E_RNA) where: Base-Base interactions energy: -148.546 where: short stacking energy: -62.983 Base-Backbone interact. energy: -0.997 local terms energy: -80.487534 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -236.261885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.261885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.261885 (E_RNA) where: Base-Base interactions energy: -154.195 where: short stacking energy: -82.533 Base-Backbone interact. energy: -0.006 local terms energy: -82.060957 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -221.852735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.852735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.852735 (E_RNA) where: Base-Base interactions energy: -150.345 where: short stacking energy: -71.646 Base-Backbone interact. energy: -0.003 local terms energy: -71.504678 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -211.137626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.137626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.137626 (E_RNA) where: Base-Base interactions energy: -132.329 where: short stacking energy: -60.835 Base-Backbone interact. energy: -0.455 local terms energy: -78.354187 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -17.611 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: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -178.211821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.211821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.211821 (E_RNA) where: Base-Base interactions energy: -110.304 where: short stacking energy: -56.905 Base-Backbone interact. energy: 0.327 local terms energy: -68.234884 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -14.204 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: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -213.468714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.468714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.468714 (E_RNA) where: Base-Base interactions energy: -149.170 where: short stacking energy: -55.597 Base-Backbone interact. energy: -0.429 local terms energy: -63.870157 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -187.490248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.490248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.490248 (E_RNA) where: Base-Base interactions energy: -120.189 where: short stacking energy: -64.741 Base-Backbone interact. energy: -0.243 local terms energy: -67.058848 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -10.841 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -14.565 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: 192 Temperature: 1.250000 Total energy: -104.738342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.738342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.738342 (E_RNA) where: Base-Base interactions energy: -45.395 where: short stacking energy: -32.337 Base-Backbone interact. energy: -0.711 local terms energy: -58.632639 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -79.063069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.063069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.063069 (E_RNA) where: Base-Base interactions energy: -29.779 where: short stacking energy: -26.135 Base-Backbone interact. energy: -0.240 local terms energy: -49.044250 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -2.957 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: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -91.287938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.287938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.287938 (E_RNA) where: Base-Base interactions energy: -33.147 where: short stacking energy: -28.242 Base-Backbone interact. energy: -0.392 local terms energy: -57.748258 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -11.835 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -231.095712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.095712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.095712 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -67.706 Base-Backbone interact. energy: -0.050 local terms energy: -74.333858 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -239.578489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.578489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.578489 (E_RNA) where: Base-Base interactions energy: -144.663 where: short stacking energy: -73.449 Base-Backbone interact. energy: -0.001 local terms energy: -94.914509 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -214.008876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.008876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.008876 (E_RNA) where: Base-Base interactions energy: -136.832 where: short stacking energy: -64.436 Base-Backbone interact. energy: -0.090 local terms energy: -77.086493 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -19.913 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: 193 Temperature: 1.050000 Total energy: -215.164564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.164564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.164564 (E_RNA) where: Base-Base interactions energy: -137.954 where: short stacking energy: -59.482 Base-Backbone interact. energy: -0.012 local terms energy: -77.198848 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -172.917925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.917925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.917925 (E_RNA) where: Base-Base interactions energy: -105.722 where: short stacking energy: -47.479 Base-Backbone interact. energy: -0.279 local terms energy: -66.917023 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -9.287 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -13.247 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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -201.548736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.548736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.548736 (E_RNA) where: Base-Base interactions energy: -129.495 where: short stacking energy: -56.327 Base-Backbone interact. energy: -0.130 local terms energy: -71.924516 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -12.857 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: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -163.923904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.923904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.923904 (E_RNA) where: Base-Base interactions energy: -97.645 where: short stacking energy: -43.963 Base-Backbone interact. energy: -0.079 local terms energy: -66.199558 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -83.789074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.789074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.789074 (E_RNA) where: Base-Base interactions energy: -42.978 where: short stacking energy: -37.925 Base-Backbone interact. energy: -1.188 local terms energy: -39.623024 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -8.220 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -105.498249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.498249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.498249 (E_RNA) where: Base-Base interactions energy: -47.418 where: short stacking energy: -26.420 Base-Backbone interact. energy: -0.128 local terms energy: -57.952895 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -1.050 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: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -83.893661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.893661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.893661 (E_RNA) where: Base-Base interactions energy: -23.607 where: short stacking energy: -17.465 Base-Backbone interact. energy: 0.439 local terms energy: -60.725857 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -218.668299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.668299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.668299 (E_RNA) where: Base-Base interactions energy: -142.419 where: short stacking energy: -58.243 Base-Backbone interact. energy: -0.074 local terms energy: -76.175000 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -13.432 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -232.111506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.111506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.111506 (E_RNA) where: Base-Base interactions energy: -151.908 where: short stacking energy: -67.672 Base-Backbone interact. energy: -0.006 local terms energy: -80.198173 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -218.933525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.933525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.933525 (E_RNA) where: Base-Base interactions energy: -140.936 where: short stacking energy: -62.866 Base-Backbone interact. energy: -0.075 local terms energy: -77.921661 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -209.631321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.631321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.631321 (E_RNA) where: Base-Base interactions energy: -127.106 where: short stacking energy: -69.196 Base-Backbone interact. energy: -0.183 local terms energy: -82.343020 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -215.577134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.577134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.577134 (E_RNA) where: Base-Base interactions energy: -130.078 where: short stacking energy: -57.474 Base-Backbone interact. energy: -0.005 local terms energy: -85.495025 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -181.157134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.157134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.157134 (E_RNA) where: Base-Base interactions energy: -110.376 where: short stacking energy: -60.735 Base-Backbone interact. energy: -0.221 local terms energy: -70.560009 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -9.373 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -166.011203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.011203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.011203 (E_RNA) where: Base-Base interactions energy: -100.884 where: short stacking energy: -47.827 Base-Backbone interact. energy: -1.047 local terms energy: -64.079672 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -9.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -83.212529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.212529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.212529 (E_RNA) where: Base-Base interactions energy: -33.023 where: short stacking energy: -22.937 Base-Backbone interact. energy: 0.310 local terms energy: -50.500171 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: 1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -85.653008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.653008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.653008 (E_RNA) where: Base-Base interactions energy: -24.882 where: short stacking energy: -25.282 Base-Backbone interact. energy: -0.280 local terms energy: -60.491572 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -82.794010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.794010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.794010 (E_RNA) where: Base-Base interactions energy: -22.346 where: short stacking energy: -19.158 Base-Backbone interact. energy: -0.550 local terms energy: -59.898069 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -226.101672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.101672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.101672 (E_RNA) where: Base-Base interactions energy: -142.347 where: short stacking energy: -67.465 Base-Backbone interact. energy: -0.091 local terms energy: -83.663235 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -223.775449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.775449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.775449 (E_RNA) where: Base-Base interactions energy: -145.963 where: short stacking energy: -74.136 Base-Backbone interact. energy: -0.003 local terms energy: -77.810006 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -230.096077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.096077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.096077 (E_RNA) where: Base-Base interactions energy: -143.937 where: short stacking energy: -65.096 Base-Backbone interact. energy: -0.246 local terms energy: -85.912580 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -213.801329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.801329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.801329 (E_RNA) where: Base-Base interactions energy: -136.431 where: short stacking energy: -70.864 Base-Backbone interact. energy: -0.002 local terms energy: -77.368004 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -202.754931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.754931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.754931 (E_RNA) where: Base-Base interactions energy: -130.594 where: short stacking energy: -57.596 Base-Backbone interact. energy: -0.288 local terms energy: -71.873362 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -9.410 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: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -177.492670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.492670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.492670 (E_RNA) where: Base-Base interactions energy: -106.817 where: short stacking energy: -48.029 Base-Backbone interact. energy: -0.347 local terms energy: -70.328361 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -152.547135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.547135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.547135 (E_RNA) where: Base-Base interactions energy: -92.792 where: short stacking energy: -43.353 Base-Backbone interact. energy: -0.050 local terms energy: -59.704872 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -87.078581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.078581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.078581 (E_RNA) where: Base-Base interactions energy: -39.831 where: short stacking energy: -30.925 Base-Backbone interact. energy: -0.080 local terms energy: -47.167900 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -8.677 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -3.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -95.763476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.763476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.763476 (E_RNA) where: Base-Base interactions energy: -33.126 where: short stacking energy: -30.147 Base-Backbone interact. energy: -0.109 local terms energy: -62.527622 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -10.635 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -80.417236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.417236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.417236 (E_RNA) where: Base-Base interactions energy: -26.245 where: short stacking energy: -26.245 Base-Backbone interact. energy: -0.236 local terms energy: -53.936673 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -230.098575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.098575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.098575 (E_RNA) where: Base-Base interactions energy: -143.422 where: short stacking energy: -71.092 Base-Backbone interact. energy: -0.223 local terms energy: -86.453321 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -21.716 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: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -232.141448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.141448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.141448 (E_RNA) where: Base-Base interactions energy: -139.530 where: short stacking energy: -67.729 Base-Backbone interact. energy: -0.045 local terms energy: -92.565737 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -229.094158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.094158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.094158 (E_RNA) where: Base-Base interactions energy: -147.181 where: short stacking energy: -69.153 Base-Backbone interact. energy: -0.009 local terms energy: -81.904401 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -19.789 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: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -222.115496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.115496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.115496 (E_RNA) where: Base-Base interactions energy: -145.690 where: short stacking energy: -59.757 Base-Backbone interact. energy: -0.087 local terms energy: -76.338492 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -188.800410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.800410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.800410 (E_RNA) where: Base-Base interactions energy: -116.502 where: short stacking energy: -52.671 Base-Backbone interact. energy: -0.235 local terms energy: -72.062641 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -187.622817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.622817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.622817 (E_RNA) where: Base-Base interactions energy: -116.758 where: short stacking energy: -55.365 Base-Backbone interact. energy: -0.189 local terms energy: -70.675846 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -11.648 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: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -153.250723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.250723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.250723 (E_RNA) where: Base-Base interactions energy: -92.801 where: short stacking energy: -38.983 Base-Backbone interact. energy: -0.484 local terms energy: -59.966298 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -8.317 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: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -91.622300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.622300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.622300 (E_RNA) where: Base-Base interactions energy: -36.928 where: short stacking energy: -25.980 Base-Backbone interact. energy: -0.099 local terms energy: -54.594916 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -81.640972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.640972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.640972 (E_RNA) where: Base-Base interactions energy: -32.985 where: short stacking energy: -23.146 Base-Backbone interact. energy: -0.050 local terms energy: -48.605797 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -79.112232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.112232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.112232 (E_RNA) where: Base-Base interactions energy: -26.044 where: short stacking energy: -21.773 Base-Backbone interact. energy: -0.125 local terms energy: -52.943523 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: 0.014 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: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -236.757524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.757524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.757524 (E_RNA) where: Base-Base interactions energy: -147.319 where: short stacking energy: -68.820 Base-Backbone interact. energy: -0.016 local terms energy: -89.422830 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -22.592 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -231.376244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.376244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.376244 (E_RNA) where: Base-Base interactions energy: -157.787 where: short stacking energy: -73.423 Base-Backbone interact. energy: -0.022 local terms energy: -73.567149 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -232.353229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.353229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.353229 (E_RNA) where: Base-Base interactions energy: -148.614 where: short stacking energy: -72.370 Base-Backbone interact. energy: -0.012 local terms energy: -83.728019 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -203.009120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.009120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.009120 (E_RNA) where: Base-Base interactions energy: -125.099 where: short stacking energy: -59.369 Base-Backbone interact. energy: 0.025 local terms energy: -77.935409 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -15.387 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -185.603724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.603724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.603724 (E_RNA) where: Base-Base interactions energy: -111.312 where: short stacking energy: -63.386 Base-Backbone interact. energy: -0.018 local terms energy: -74.273827 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -169.439785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.439785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.439785 (E_RNA) where: Base-Base interactions energy: -102.205 where: short stacking energy: -60.363 Base-Backbone interact. energy: -0.216 local terms energy: -67.018816 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -184.123444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.123444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.123444 (E_RNA) where: Base-Base interactions energy: -111.948 where: short stacking energy: -57.996 Base-Backbone interact. energy: 0.046 local terms energy: -72.221338 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -16.942 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: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -101.476227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.476227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.476227 (E_RNA) where: Base-Base interactions energy: -47.288 where: short stacking energy: -32.768 Base-Backbone interact. energy: -0.092 local terms energy: -54.095996 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -6.542 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -93.414914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.414914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.414914 (E_RNA) where: Base-Base interactions energy: -39.407 where: short stacking energy: -37.522 Base-Backbone interact. energy: -0.090 local terms energy: -53.918186 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -10.211 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: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -80.846965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.846965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.846965 (E_RNA) where: Base-Base interactions energy: -25.413 where: short stacking energy: -25.413 Base-Backbone interact. energy: 0.655 local terms energy: -56.088684 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -2.743 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: 198 Temperature: 0.900000 Total energy: -242.282891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.282891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.282891 (E_RNA) where: Base-Base interactions energy: -153.437 where: short stacking energy: -73.485 Base-Backbone interact. energy: -0.030 local terms energy: -88.815428 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -235.923896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.923896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.923896 (E_RNA) where: Base-Base interactions energy: -150.747 where: short stacking energy: -70.633 Base-Backbone interact. energy: -0.002 local terms energy: -85.174874 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -230.049834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.049834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.049834 (E_RNA) where: Base-Base interactions energy: -144.386 where: short stacking energy: -69.120 Base-Backbone interact. energy: -0.006 local terms energy: -85.658123 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -21.200 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: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -206.283245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.283245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.283245 (E_RNA) where: Base-Base interactions energy: -133.834 where: short stacking energy: -61.240 Base-Backbone interact. energy: -0.066 local terms energy: -72.383078 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -15.045 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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -156.741547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.741547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.741547 (E_RNA) where: Base-Base interactions energy: -90.837 where: short stacking energy: -40.625 Base-Backbone interact. energy: 0.286 local terms energy: -66.191210 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -9.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -198.298488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.298488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.298488 (E_RNA) where: Base-Base interactions energy: -124.881 where: short stacking energy: -47.955 Base-Backbone interact. energy: 0.615 local terms energy: -74.032984 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -15.650 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: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -153.344382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.344382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.344382 (E_RNA) where: Base-Base interactions energy: -93.415 where: short stacking energy: -43.305 Base-Backbone interact. energy: -0.463 local terms energy: -59.466274 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -100.467991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.467991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.467991 (E_RNA) where: Base-Base interactions energy: -40.649 where: short stacking energy: -40.092 Base-Backbone interact. energy: -0.202 local terms energy: -59.616858 where: bonds (distance) C4'-P energy: -9.712 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -86.269162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.269162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.269162 (E_RNA) where: Base-Base interactions energy: -33.562 where: short stacking energy: -27.277 Base-Backbone interact. energy: -0.035 local terms energy: -52.672985 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: 0.508 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -87.230495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.230495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.230495 (E_RNA) where: Base-Base interactions energy: -34.153 where: short stacking energy: -24.843 Base-Backbone interact. energy: -0.102 local terms energy: -52.975661 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -231.141684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.141684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.141684 (E_RNA) where: Base-Base interactions energy: -147.591 where: short stacking energy: -68.604 Base-Backbone interact. energy: 1.002 local terms energy: -84.552952 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -238.188739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.188739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.188739 (E_RNA) where: Base-Base interactions energy: -151.020 where: short stacking energy: -70.219 Base-Backbone interact. energy: -0.107 local terms energy: -87.061662 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -219.918693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.918693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.918693 (E_RNA) where: Base-Base interactions energy: -143.501 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.005 local terms energy: -76.412977 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -15.335 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -221.640142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.640142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.640142 (E_RNA) where: Base-Base interactions energy: -139.468 where: short stacking energy: -68.157 Base-Backbone interact. energy: -0.062 local terms energy: -82.110473 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -161.602995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.602995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.602995 (E_RNA) where: Base-Base interactions energy: -95.233 where: short stacking energy: -52.681 Base-Backbone interact. energy: -0.206 local terms energy: -66.164280 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -201.580739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.580739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.580739 (E_RNA) where: Base-Base interactions energy: -129.084 where: short stacking energy: -54.682 Base-Backbone interact. energy: -0.141 local terms energy: -72.355303 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -167.749982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.749982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.749982 (E_RNA) where: Base-Base interactions energy: -111.344 where: short stacking energy: -43.114 Base-Backbone interact. energy: 0.357 local terms energy: -56.762951 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -9.682 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: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -92.723885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.723885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.723885 (E_RNA) where: Base-Base interactions energy: -35.899 where: short stacking energy: -21.340 Base-Backbone interact. energy: -0.171 local terms energy: -56.654661 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: 4.441 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: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -86.168126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.168126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.168126 (E_RNA) where: Base-Base interactions energy: -34.001 where: short stacking energy: -30.734 Base-Backbone interact. energy: -0.004 local terms energy: -52.163419 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: 0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -84.375390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.375390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.375390 (E_RNA) where: Base-Base interactions energy: -28.963 where: short stacking energy: -28.963 Base-Backbone interact. energy: -0.269 local terms energy: -55.143798 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -4.359 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: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -228.741168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.741168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.741168 (E_RNA) where: Base-Base interactions energy: -150.510 where: short stacking energy: -67.025 Base-Backbone interact. energy: -0.080 local terms energy: -78.150777 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -237.159714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.159714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.159714 (E_RNA) where: Base-Base interactions energy: -152.577 where: short stacking energy: -72.000 Base-Backbone interact. energy: -0.001 local terms energy: -84.581560 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -210.882639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.882639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.882639 (E_RNA) where: Base-Base interactions energy: -133.282 where: short stacking energy: -59.149 Base-Backbone interact. energy: 0.587 local terms energy: -78.187691 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -212.141301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.141301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.141301 (E_RNA) where: Base-Base interactions energy: -137.991 where: short stacking energy: -63.540 Base-Backbone interact. energy: -0.049 local terms energy: -74.102132 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -11.302 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -224.802266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.802266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.802266 (E_RNA) where: Base-Base interactions energy: -146.372 where: short stacking energy: -64.289 Base-Backbone interact. energy: 0.682 local terms energy: -79.112119 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -162.981304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.981304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.981304 (E_RNA) where: Base-Base interactions energy: -89.527 where: short stacking energy: -51.882 Base-Backbone interact. energy: -0.066 local terms energy: -73.388980 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -157.439160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.439160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.439160 (E_RNA) where: Base-Base interactions energy: -100.106 where: short stacking energy: -42.841 Base-Backbone interact. energy: 1.823 local terms energy: -59.155927 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -9.785 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -80.542983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.542983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.542983 (E_RNA) where: Base-Base interactions energy: -25.920 where: short stacking energy: -25.920 Base-Backbone interact. energy: -0.033 local terms energy: -54.589468 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -8.065 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -79.991654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.991654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.991654 (E_RNA) where: Base-Base interactions energy: -19.737 where: short stacking energy: -15.098 Base-Backbone interact. energy: 0.507 local terms energy: -60.761685 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -83.316811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.316811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.316811 (E_RNA) where: Base-Base interactions energy: -36.850 where: short stacking energy: -28.522 Base-Backbone interact. energy: -0.480 local terms energy: -45.986607 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -3.517 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -241.036916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.036916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.036916 (E_RNA) where: Base-Base interactions energy: -150.421 where: short stacking energy: -75.305 Base-Backbone interact. energy: -0.008 local terms energy: -90.607377 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -23.779 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -233.578283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.578283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.578283 (E_RNA) where: Base-Base interactions energy: -150.244 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.003 local terms energy: -83.330866 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -225.963019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.963019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.963019 (E_RNA) where: Base-Base interactions energy: -141.584 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.647 local terms energy: -83.732217 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -26.218 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: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -216.493979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.493979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.493979 (E_RNA) where: Base-Base interactions energy: -136.833 where: short stacking energy: -65.280 Base-Backbone interact. energy: -0.251 local terms energy: -79.410509 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -17.932 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: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -214.448140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.448140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.448140 (E_RNA) where: Base-Base interactions energy: -140.320 where: short stacking energy: -65.889 Base-Backbone interact. energy: -1.568 local terms energy: -72.559853 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -170.268540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.268540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.268540 (E_RNA) where: Base-Base interactions energy: -106.087 where: short stacking energy: -40.148 Base-Backbone interact. energy: -0.807 local terms energy: -63.374627 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -172.109379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.109379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.109379 (E_RNA) where: Base-Base interactions energy: -109.370 where: short stacking energy: -51.771 Base-Backbone interact. energy: -0.407 local terms energy: -62.331881 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -11.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -99.141127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.141127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.141127 (E_RNA) where: Base-Base interactions energy: -46.262 where: short stacking energy: -30.110 Base-Backbone interact. energy: -0.081 local terms energy: -52.798238 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -87.489385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.489385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.489385 (E_RNA) where: Base-Base interactions energy: -31.623 where: short stacking energy: -24.949 Base-Backbone interact. energy: -0.051 local terms energy: -55.815514 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -82.396238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.396238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.396238 (E_RNA) where: Base-Base interactions energy: -29.147 where: short stacking energy: -27.198 Base-Backbone interact. energy: -0.403 local terms energy: -52.846537 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -241.391559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.391559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.391559 (E_RNA) where: Base-Base interactions energy: -160.254 where: short stacking energy: -80.175 Base-Backbone interact. energy: -0.076 local terms energy: -81.061135 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -230.761680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.761680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.761680 (E_RNA) where: Base-Base interactions energy: -152.314 where: short stacking energy: -70.043 Base-Backbone interact. energy: -0.001 local terms energy: -78.446625 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -219.941512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.941512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.941512 (E_RNA) where: Base-Base interactions energy: -138.031 where: short stacking energy: -62.451 Base-Backbone interact. energy: -0.021 local terms energy: -81.889961 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -220.367448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.367448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.367448 (E_RNA) where: Base-Base interactions energy: -141.104 where: short stacking energy: -65.254 Base-Backbone interact. energy: -0.091 local terms energy: -79.172499 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -7.726 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: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -174.981143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.981143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.981143 (E_RNA) where: Base-Base interactions energy: -107.901 where: short stacking energy: -56.258 Base-Backbone interact. energy: -0.284 local terms energy: -66.796569 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -208.135519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.135519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.135519 (E_RNA) where: Base-Base interactions energy: -131.334 where: short stacking energy: -55.959 Base-Backbone interact. energy: -0.065 local terms energy: -76.736621 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -180.116857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.116857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.116857 (E_RNA) where: Base-Base interactions energy: -112.019 where: short stacking energy: -46.732 Base-Backbone interact. energy: 0.187 local terms energy: -68.284352 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -99.170269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.170269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.170269 (E_RNA) where: Base-Base interactions energy: -33.234 where: short stacking energy: -24.996 Base-Backbone interact. energy: -0.010 local terms energy: -65.927078 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -90.079819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.079819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.079819 (E_RNA) where: Base-Base interactions energy: -37.250 where: short stacking energy: -18.576 Base-Backbone interact. energy: -0.058 local terms energy: -52.772100 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: 0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -94.737881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.737881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.737881 (E_RNA) where: Base-Base interactions energy: -31.219 where: short stacking energy: -24.138 Base-Backbone interact. energy: -0.169 local terms energy: -63.349765 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -240.994327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.994327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.994327 (E_RNA) where: Base-Base interactions energy: -153.461 where: short stacking energy: -72.347 Base-Backbone interact. energy: -0.107 local terms energy: -87.426286 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -241.873147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.873147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.873147 (E_RNA) where: Base-Base interactions energy: -151.627 where: short stacking energy: -75.150 Base-Backbone interact. energy: 0.979 local terms energy: -91.224869 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -220.056037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.056037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.056037 (E_RNA) where: Base-Base interactions energy: -143.372 where: short stacking energy: -65.162 Base-Backbone interact. energy: 0.619 local terms energy: -77.302589 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -226.750435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.750435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.750435 (E_RNA) where: Base-Base interactions energy: -151.527 where: short stacking energy: -73.786 Base-Backbone interact. energy: -0.004 local terms energy: -75.220133 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -171.296567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.296567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.296567 (E_RNA) where: Base-Base interactions energy: -99.395 where: short stacking energy: -43.373 Base-Backbone interact. energy: -0.046 local terms energy: -71.854962 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -205.166349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.166349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.166349 (E_RNA) where: Base-Base interactions energy: -127.495 where: short stacking energy: -63.735 Base-Backbone interact. energy: -0.092 local terms energy: -77.579030 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -196.124513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.124513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.124513 (E_RNA) where: Base-Base interactions energy: -134.630 where: short stacking energy: -63.504 Base-Backbone interact. energy: -0.011 local terms energy: -61.483362 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -78.798380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.798380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.798380 (E_RNA) where: Base-Base interactions energy: -27.226 where: short stacking energy: -27.226 Base-Backbone interact. energy: -0.132 local terms energy: -51.441044 where: bonds (distance) C4'-P energy: -10.772 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -79.227238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.227238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.227238 (E_RNA) where: Base-Base interactions energy: -27.400 where: short stacking energy: -26.590 Base-Backbone interact. energy: -0.449 local terms energy: -51.378387 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -114.063133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.063133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.063133 (E_RNA) where: Base-Base interactions energy: -61.157 where: short stacking energy: -24.257 Base-Backbone interact. energy: -0.808 local terms energy: -52.098339 where: bonds (distance) C4'-P energy: -10.938 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -5.040 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: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -243.705137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.705137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.705137 (E_RNA) where: Base-Base interactions energy: -154.601 where: short stacking energy: -82.448 Base-Backbone interact. energy: -0.002 local terms energy: -89.102625 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -236.012681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.012681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.012681 (E_RNA) where: Base-Base interactions energy: -154.843 where: short stacking energy: -67.879 Base-Backbone interact. energy: -0.089 local terms energy: -81.081177 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -225.473311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.473311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.473311 (E_RNA) where: Base-Base interactions energy: -148.274 where: short stacking energy: -69.011 Base-Backbone interact. energy: -0.023 local terms energy: -77.175961 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -211.011078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.011078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.011078 (E_RNA) where: Base-Base interactions energy: -132.698 where: short stacking energy: -62.054 Base-Backbone interact. energy: -0.005 local terms energy: -78.308651 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -209.840750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.840750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.840750 (E_RNA) where: Base-Base interactions energy: -132.900 where: short stacking energy: -63.724 Base-Backbone interact. energy: -0.034 local terms energy: -76.906595 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -20.815 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: 204 Temperature: 1.150000 Total energy: -167.880644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.880644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.880644 (E_RNA) where: Base-Base interactions energy: -104.260 where: short stacking energy: -50.717 Base-Backbone interact. energy: -0.129 local terms energy: -63.491502 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -14.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -214.837521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.837521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.837521 (E_RNA) where: Base-Base interactions energy: -146.377 where: short stacking energy: -74.716 Base-Backbone interact. energy: 2.235 local terms energy: -70.695546 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -10.442 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -87.969961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.969961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.969961 (E_RNA) where: Base-Base interactions energy: -37.457 where: short stacking energy: -26.072 Base-Backbone interact. energy: -0.270 local terms energy: -50.242624 where: bonds (distance) C4'-P energy: -11.064 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -8.184 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -91.492494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.492494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.492494 (E_RNA) where: Base-Base interactions energy: -37.623 where: short stacking energy: -17.651 Base-Backbone interact. energy: -0.196 local terms energy: -53.673260 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -3.658 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -79.513690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.513690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.513690 (E_RNA) where: Base-Base interactions energy: -29.402 where: short stacking energy: -26.487 Base-Backbone interact. energy: -0.021 local terms energy: -50.090478 where: bonds (distance) C4'-P energy: -6.226 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -242.172329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.172329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.172329 (E_RNA) where: Base-Base interactions energy: -158.741 where: short stacking energy: -79.114 Base-Backbone interact. energy: -0.303 local terms energy: -83.128759 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -26.342 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: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -234.997395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.997395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.997395 (E_RNA) where: Base-Base interactions energy: -149.552 where: short stacking energy: -77.003 Base-Backbone interact. energy: -0.005 local terms energy: -85.440513 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -228.561651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.561651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.561651 (E_RNA) where: Base-Base interactions energy: -158.661 where: short stacking energy: -65.893 Base-Backbone interact. energy: -0.198 local terms energy: -69.701857 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -11.603 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -202.457541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.457541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.457541 (E_RNA) where: Base-Base interactions energy: -119.908 where: short stacking energy: -53.882 Base-Backbone interact. energy: -0.412 local terms energy: -82.137873 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -213.548790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.548790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.548790 (E_RNA) where: Base-Base interactions energy: -139.183 where: short stacking energy: -69.027 Base-Backbone interact. energy: -0.081 local terms energy: -74.285103 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -208.462548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.462548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.462548 (E_RNA) where: Base-Base interactions energy: -133.700 where: short stacking energy: -60.348 Base-Backbone interact. energy: -0.074 local terms energy: -74.688356 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -166.313162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.313162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.313162 (E_RNA) where: Base-Base interactions energy: -108.036 where: short stacking energy: -49.181 Base-Backbone interact. energy: -0.132 local terms energy: -58.145491 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -12.031 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: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -93.778347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.778347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.778347 (E_RNA) where: Base-Base interactions energy: -39.785 where: short stacking energy: -39.282 Base-Backbone interact. energy: -0.182 local terms energy: -53.811329 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -9.415 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -85.879991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.879991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.879991 (E_RNA) where: Base-Base interactions energy: -38.861 where: short stacking energy: -36.934 Base-Backbone interact. energy: -0.067 local terms energy: -46.951690 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: 0.188 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -81.951552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.951552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.951552 (E_RNA) where: Base-Base interactions energy: -27.087 where: short stacking energy: -22.923 Base-Backbone interact. energy: -0.102 local terms energy: -54.763266 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -7.573 flat angles P-C4'-P energy: -11.028 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: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -235.496673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.496673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.496673 (E_RNA) where: Base-Base interactions energy: -158.728 where: short stacking energy: -66.719 Base-Backbone interact. energy: -0.015 local terms energy: -76.753537 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -230.070936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.070936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.070936 (E_RNA) where: Base-Base interactions energy: -145.097 where: short stacking energy: -71.704 Base-Backbone interact. energy: -0.090 local terms energy: -84.883730 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -226.632314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.632314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.632314 (E_RNA) where: Base-Base interactions energy: -142.437 where: short stacking energy: -71.650 Base-Backbone interact. energy: -0.004 local terms energy: -84.191100 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -24.999 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: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -187.873588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.873588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.873588 (E_RNA) where: Base-Base interactions energy: -111.968 where: short stacking energy: -58.989 Base-Backbone interact. energy: -0.321 local terms energy: -75.585243 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -14.332 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: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -199.688936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.688936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.688936 (E_RNA) where: Base-Base interactions energy: -120.088 where: short stacking energy: -55.404 Base-Backbone interact. energy: -0.278 local terms energy: -79.322802 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -172.114383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.114383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.114383 (E_RNA) where: Base-Base interactions energy: -106.308 where: short stacking energy: -39.926 Base-Backbone interact. energy: -0.119 local terms energy: -65.687260 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -159.361829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.361829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.361829 (E_RNA) where: Base-Base interactions energy: -93.551 where: short stacking energy: -40.111 Base-Backbone interact. energy: -0.078 local terms energy: -65.733031 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -82.726470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.726470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.726470 (E_RNA) where: Base-Base interactions energy: -31.153 where: short stacking energy: -31.153 Base-Backbone interact. energy: -0.106 local terms energy: -51.467244 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -7.080 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: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -85.369793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.369793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.369793 (E_RNA) where: Base-Base interactions energy: -35.985 where: short stacking energy: -35.180 Base-Backbone interact. energy: -0.084 local terms energy: -49.300940 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -80.495590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.495590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.495590 (E_RNA) where: Base-Base interactions energy: -37.348 where: short stacking energy: -32.468 Base-Backbone interact. energy: -0.325 local terms energy: -42.822206 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -2.647 flat angles P-C4'-P energy: -11.060 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: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -235.052439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.052439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.052439 (E_RNA) where: Base-Base interactions energy: -153.535 where: short stacking energy: -76.461 Base-Backbone interact. energy: -0.023 local terms energy: -81.494320 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -227.321076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.321076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.321076 (E_RNA) where: Base-Base interactions energy: -142.634 where: short stacking energy: -71.116 Base-Backbone interact. energy: -0.014 local terms energy: -84.673246 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -230.049239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.049239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.049239 (E_RNA) where: Base-Base interactions energy: -148.607 where: short stacking energy: -63.987 Base-Backbone interact. energy: -0.052 local terms energy: -81.390414 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -196.079435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.079435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.079435 (E_RNA) where: Base-Base interactions energy: -133.650 where: short stacking energy: -59.305 Base-Backbone interact. energy: -0.200 local terms energy: -62.229219 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -8.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -185.647503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.647503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.647503 (E_RNA) where: Base-Base interactions energy: -123.765 where: short stacking energy: -48.278 Base-Backbone interact. energy: -0.149 local terms energy: -61.733518 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -9.695 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -14.804 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -170.174956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.174956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.174956 (E_RNA) where: Base-Base interactions energy: -105.461 where: short stacking energy: -53.561 Base-Backbone interact. energy: 0.255 local terms energy: -64.968670 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -14.674 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: 207 Temperature: 1.200000 Total energy: -198.917158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.917158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.917158 (E_RNA) where: Base-Base interactions energy: -132.429 where: short stacking energy: -58.442 Base-Backbone interact. energy: -0.314 local terms energy: -66.173497 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -100.973765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.973765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.973765 (E_RNA) where: Base-Base interactions energy: -49.177 where: short stacking energy: -25.774 Base-Backbone interact. energy: -0.593 local terms energy: -51.203616 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -91.918284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.918284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.918284 (E_RNA) where: Base-Base interactions energy: -32.878 where: short stacking energy: -32.878 Base-Backbone interact. energy: -0.105 local terms energy: -58.935539 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -3.705 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -87.447184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.447184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.447184 (E_RNA) where: Base-Base interactions energy: -34.739 where: short stacking energy: -34.678 Base-Backbone interact. energy: 0.790 local terms energy: -53.498257 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -10.752 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: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -236.061205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.061205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.061205 (E_RNA) where: Base-Base interactions energy: -150.291 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.091 local terms energy: -85.679421 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -236.327201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.327201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.327201 (E_RNA) where: Base-Base interactions energy: -151.202 where: short stacking energy: -76.123 Base-Backbone interact. energy: -0.015 local terms energy: -85.109294 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -229.388146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.388146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.388146 (E_RNA) where: Base-Base interactions energy: -140.263 where: short stacking energy: -66.344 Base-Backbone interact. energy: -0.037 local terms energy: -89.088432 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -23.358 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: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -204.893932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.893932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.893932 (E_RNA) where: Base-Base interactions energy: -131.958 where: short stacking energy: -60.530 Base-Backbone interact. energy: -0.764 local terms energy: -72.172210 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -11.292 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: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -168.077225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.077225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.077225 (E_RNA) where: Base-Base interactions energy: -100.880 where: short stacking energy: -48.916 Base-Backbone interact. energy: -0.381 local terms energy: -66.816554 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -12.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -204.792592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.792592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.792592 (E_RNA) where: Base-Base interactions energy: -134.627 where: short stacking energy: -64.659 Base-Backbone interact. energy: -0.143 local terms energy: -70.022240 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -10.592 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -200.078965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.078965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.078965 (E_RNA) where: Base-Base interactions energy: -119.923 where: short stacking energy: -54.938 Base-Backbone interact. energy: -0.122 local terms energy: -80.034573 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -81.651528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.651528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.651528 (E_RNA) where: Base-Base interactions energy: -26.455 where: short stacking energy: -24.712 Base-Backbone interact. energy: -0.116 local terms energy: -55.079940 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -9.170 flat angles P-C4'-P energy: -12.075 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: 208 Temperature: 1.300000 Total energy: -83.953817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.953817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.953817 (E_RNA) where: Base-Base interactions energy: -21.362 where: short stacking energy: -21.362 Base-Backbone interact. energy: -0.064 local terms energy: -62.528423 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -76.653803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.653803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.653803 (E_RNA) where: Base-Base interactions energy: -28.896 where: short stacking energy: -27.746 Base-Backbone interact. energy: -0.024 local terms energy: -47.733943 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -239.703128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.703128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.703128 (E_RNA) where: Base-Base interactions energy: -158.071 where: short stacking energy: -68.097 Base-Backbone interact. energy: -0.002 local terms energy: -81.630517 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -222.840241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.840241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.840241 (E_RNA) where: Base-Base interactions energy: -149.079 where: short stacking energy: -70.547 Base-Backbone interact. energy: -0.058 local terms energy: -73.702992 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -229.677471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.677471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.677471 (E_RNA) where: Base-Base interactions energy: -149.100 where: short stacking energy: -69.110 Base-Backbone interact. energy: -0.002 local terms energy: -80.575891 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -182.737914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.737914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.737914 (E_RNA) where: Base-Base interactions energy: -112.205 where: short stacking energy: -38.750 Base-Backbone interact. energy: -0.436 local terms energy: -70.096367 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -189.889871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.889871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.889871 (E_RNA) where: Base-Base interactions energy: -135.453 where: short stacking energy: -42.151 Base-Backbone interact. energy: -0.613 local terms energy: -53.823439 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -8.761 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -217.337171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.337171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.337171 (E_RNA) where: Base-Base interactions energy: -142.825 where: short stacking energy: -70.115 Base-Backbone interact. energy: -0.031 local terms energy: -74.481342 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -11.412 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: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -190.575440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.575440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.575440 (E_RNA) where: Base-Base interactions energy: -119.183 where: short stacking energy: -50.614 Base-Backbone interact. energy: -0.146 local terms energy: -71.246650 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -97.037298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.037298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.037298 (E_RNA) where: Base-Base interactions energy: -40.707 where: short stacking energy: -35.219 Base-Backbone interact. energy: -0.170 local terms energy: -56.160704 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -95.500681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.500681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.500681 (E_RNA) where: Base-Base interactions energy: -37.054 where: short stacking energy: -19.888 Base-Backbone interact. energy: 0.713 local terms energy: -59.159806 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: 2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -86.685104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.685104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.685104 (E_RNA) where: Base-Base interactions energy: -41.462 where: short stacking energy: -12.801 Base-Backbone interact. energy: -0.469 local terms energy: -44.755051 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: 5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -229.868870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.868870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.868870 (E_RNA) where: Base-Base interactions energy: -141.652 where: short stacking energy: -63.098 Base-Backbone interact. energy: -0.013 local terms energy: -88.204113 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -225.667141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.667141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.667141 (E_RNA) where: Base-Base interactions energy: -143.424 where: short stacking energy: -72.262 Base-Backbone interact. energy: -0.107 local terms energy: -82.136435 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -234.435302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.435302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.435302 (E_RNA) where: Base-Base interactions energy: -152.052 where: short stacking energy: -70.802 Base-Backbone interact. energy: -0.006 local terms energy: -82.376997 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -198.065313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.065313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.065313 (E_RNA) where: Base-Base interactions energy: -120.133 where: short stacking energy: -62.401 Base-Backbone interact. energy: 0.514 local terms energy: -78.446060 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -201.613084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.613084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.613084 (E_RNA) where: Base-Base interactions energy: -131.666 where: short stacking energy: -59.396 Base-Backbone interact. energy: -0.175 local terms energy: -69.772655 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -199.968002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.968002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.968002 (E_RNA) where: Base-Base interactions energy: -127.222 where: short stacking energy: -58.714 Base-Backbone interact. energy: -0.005 local terms energy: -72.741002 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -177.935595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.935595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.935595 (E_RNA) where: Base-Base interactions energy: -106.893 where: short stacking energy: -45.354 Base-Backbone interact. energy: -0.234 local terms energy: -70.808343 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -91.815441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.815441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.815441 (E_RNA) where: Base-Base interactions energy: -46.003 where: short stacking energy: -36.488 Base-Backbone interact. energy: -0.159 local terms energy: -45.653477 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: 1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -81.396667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.396667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.396667 (E_RNA) where: Base-Base interactions energy: -27.640 where: short stacking energy: -27.640 Base-Backbone interact. energy: -0.003 local terms energy: -53.753881 where: bonds (distance) C4'-P energy: -9.844 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -9.371 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: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -84.472574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.472574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.472574 (E_RNA) where: Base-Base interactions energy: -33.642 where: short stacking energy: -17.557 Base-Backbone interact. energy: -0.566 local terms energy: -50.264518 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -229.718847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.718847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.718847 (E_RNA) where: Base-Base interactions energy: -146.077 where: short stacking energy: -68.509 Base-Backbone interact. energy: -0.002 local terms energy: -83.639249 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -231.880442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.880442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.880442 (E_RNA) where: Base-Base interactions energy: -156.410 where: short stacking energy: -71.440 Base-Backbone interact. energy: -0.087 local terms energy: -75.383928 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -225.764592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.764592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.764592 (E_RNA) where: Base-Base interactions energy: -146.061 where: short stacking energy: -65.189 Base-Backbone interact. energy: 0.439 local terms energy: -80.143382 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -197.128174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.128174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.128174 (E_RNA) where: Base-Base interactions energy: -125.593 where: short stacking energy: -58.998 Base-Backbone interact. energy: -0.024 local terms energy: -71.511431 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -190.715799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.715799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.715799 (E_RNA) where: Base-Base interactions energy: -112.979 where: short stacking energy: -56.184 Base-Backbone interact. energy: -0.022 local terms energy: -77.715229 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -198.894541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.894541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.894541 (E_RNA) where: Base-Base interactions energy: -124.648 where: short stacking energy: -60.061 Base-Backbone interact. energy: -0.103 local terms energy: -74.143257 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -8.818 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: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -175.067249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.067249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.067249 (E_RNA) where: Base-Base interactions energy: -108.100 where: short stacking energy: -48.892 Base-Backbone interact. energy: -1.633 local terms energy: -65.334289 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -88.528374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.528374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.528374 (E_RNA) where: Base-Base interactions energy: -37.531 where: short stacking energy: -21.857 Base-Backbone interact. energy: -0.597 local terms energy: -50.400399 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -79.886936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.886936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.886936 (E_RNA) where: Base-Base interactions energy: -28.093 where: short stacking energy: -28.093 Base-Backbone interact. energy: 1.704 local terms energy: -53.497911 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -78.712512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.712512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.712512 (E_RNA) where: Base-Base interactions energy: -30.146 where: short stacking energy: -19.256 Base-Backbone interact. energy: 0.115 local terms energy: -48.681887 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -4.733 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -232.936402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.936402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.936402 (E_RNA) where: Base-Base interactions energy: -147.774 where: short stacking energy: -73.477 Base-Backbone interact. energy: -0.007 local terms energy: -85.155304 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -20.844 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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -229.207002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.207002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.207002 (E_RNA) where: Base-Base interactions energy: -151.638 where: short stacking energy: -64.330 Base-Backbone interact. energy: -0.183 local terms energy: -77.386262 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -18.574 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: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -230.529133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.529133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.529133 (E_RNA) where: Base-Base interactions energy: -144.958 where: short stacking energy: -71.714 Base-Backbone interact. energy: -0.000 local terms energy: -85.570585 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -22.661 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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -203.896110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.896110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.896110 (E_RNA) where: Base-Base interactions energy: -129.820 where: short stacking energy: -63.938 Base-Backbone interact. energy: -0.017 local terms energy: -74.059028 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -21.645 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -204.881079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.881079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.881079 (E_RNA) where: Base-Base interactions energy: -130.998 where: short stacking energy: -55.612 Base-Backbone interact. energy: 1.225 local terms energy: -75.108339 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -14.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -196.744227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.744227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.744227 (E_RNA) where: Base-Base interactions energy: -123.159 where: short stacking energy: -54.159 Base-Backbone interact. energy: -0.063 local terms energy: -73.522485 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -177.973212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.973212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.973212 (E_RNA) where: Base-Base interactions energy: -108.887 where: short stacking energy: -53.319 Base-Backbone interact. energy: -0.003 local terms energy: -69.082969 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -12.534 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: 212 Temperature: 1.250000 Total energy: -89.768501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.768501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.768501 (E_RNA) where: Base-Base interactions energy: -28.092 where: short stacking energy: -20.126 Base-Backbone interact. energy: -0.072 local terms energy: -61.603733 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -80.829669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.829669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.829669 (E_RNA) where: Base-Base interactions energy: -32.180 where: short stacking energy: -32.076 Base-Backbone interact. energy: -0.034 local terms energy: -48.615375 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -10.897 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -81.078843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.078843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.078843 (E_RNA) where: Base-Base interactions energy: -22.408 where: short stacking energy: -23.608 Base-Backbone interact. energy: 0.234 local terms energy: -58.904826 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -229.887994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.887994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.887994 (E_RNA) where: Base-Base interactions energy: -143.159 where: short stacking energy: -72.357 Base-Backbone interact. energy: -0.009 local terms energy: -86.720341 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -238.964797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.964797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.964797 (E_RNA) where: Base-Base interactions energy: -159.525 where: short stacking energy: -67.854 Base-Backbone interact. energy: -0.223 local terms energy: -79.216701 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -11.760 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -235.568219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.568219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.568219 (E_RNA) where: Base-Base interactions energy: -149.731 where: short stacking energy: -73.747 Base-Backbone interact. energy: -0.003 local terms energy: -85.834728 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -24.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -222.390216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.390216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.390216 (E_RNA) where: Base-Base interactions energy: -143.566 where: short stacking energy: -62.451 Base-Backbone interact. energy: -0.065 local terms energy: -78.758511 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -203.285143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.285143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.285143 (E_RNA) where: Base-Base interactions energy: -124.556 where: short stacking energy: -66.587 Base-Backbone interact. energy: -0.031 local terms energy: -78.697386 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -195.911788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.911788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.911788 (E_RNA) where: Base-Base interactions energy: -123.691 where: short stacking energy: -60.851 Base-Backbone interact. energy: -0.261 local terms energy: -71.960136 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -18.458 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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -178.541739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.541739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.541739 (E_RNA) where: Base-Base interactions energy: -111.397 where: short stacking energy: -52.858 Base-Backbone interact. energy: -0.009 local terms energy: -67.136198 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -14.430 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: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -79.397985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.397985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.397985 (E_RNA) where: Base-Base interactions energy: -28.764 where: short stacking energy: -24.719 Base-Backbone interact. energy: -0.195 local terms energy: -50.439603 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: 2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -80.022756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.022756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.022756 (E_RNA) where: Base-Base interactions energy: -31.572 where: short stacking energy: -31.572 Base-Backbone interact. energy: -0.059 local terms energy: -48.392166 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -6.011 flat angles P-C4'-P energy: -7.409 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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -91.613960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.613960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.613960 (E_RNA) where: Base-Base interactions energy: -39.905 where: short stacking energy: -23.698 Base-Backbone interact. energy: -0.130 local terms energy: -51.578939 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: 1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -238.153496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.153496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.153496 (E_RNA) where: Base-Base interactions energy: -161.484 where: short stacking energy: -64.906 Base-Backbone interact. energy: -0.063 local terms energy: -76.606280 where: bonds (distance) C4'-P energy: -10.035 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -231.570349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.570349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.570349 (E_RNA) where: Base-Base interactions energy: -158.613 where: short stacking energy: -75.188 Base-Backbone interact. energy: -0.005 local terms energy: -72.952447 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -225.600058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.600058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.600058 (E_RNA) where: Base-Base interactions energy: -142.992 where: short stacking energy: -73.930 Base-Backbone interact. energy: -0.008 local terms energy: -82.600168 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -219.980567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.980567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.980567 (E_RNA) where: Base-Base interactions energy: -136.909 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.013 local terms energy: -83.057848 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -193.286894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.286894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.286894 (E_RNA) where: Base-Base interactions energy: -129.337 where: short stacking energy: -62.404 Base-Backbone interact. energy: -0.457 local terms energy: -63.492833 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -14.308 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: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -185.977760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.977760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.977760 (E_RNA) where: Base-Base interactions energy: -117.769 where: short stacking energy: -48.700 Base-Backbone interact. energy: -0.364 local terms energy: -67.844347 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -9.348 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: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -107.189931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.189931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.189931 (E_RNA) where: Base-Base interactions energy: -46.015 where: short stacking energy: -33.216 Base-Backbone interact. energy: -1.252 local terms energy: -59.923167 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -159.982466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.982466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.982466 (E_RNA) where: Base-Base interactions energy: -106.003 where: short stacking energy: -47.740 Base-Backbone interact. energy: 1.631 local terms energy: -55.610684 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -4.390 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -80.042517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.042517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.042517 (E_RNA) where: Base-Base interactions energy: -33.629 where: short stacking energy: -26.051 Base-Backbone interact. energy: -0.174 local terms energy: -46.239352 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -4.951 flat angles P-C4'-P energy: -0.650 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -84.045610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.045610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.045610 (E_RNA) where: Base-Base interactions energy: -35.033 where: short stacking energy: -35.033 Base-Backbone interact. energy: -0.035 local terms energy: -48.977951 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -5.473 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -241.511465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.511465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.511465 (E_RNA) where: Base-Base interactions energy: -160.462 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.161 local terms energy: -80.888194 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -230.984700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.984700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.984700 (E_RNA) where: Base-Base interactions energy: -146.017 where: short stacking energy: -71.085 Base-Backbone interact. energy: 0.216 local terms energy: -85.183472 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -204.240284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.240284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.240284 (E_RNA) where: Base-Base interactions energy: -127.490 where: short stacking energy: -64.361 Base-Backbone interact. energy: 0.163 local terms energy: -76.912928 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -210.686679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.686679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.686679 (E_RNA) where: Base-Base interactions energy: -133.590 where: short stacking energy: -62.636 Base-Backbone interact. energy: -0.121 local terms energy: -76.975258 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -11.583 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: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -202.642249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.642249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.642249 (E_RNA) where: Base-Base interactions energy: -124.367 where: short stacking energy: -59.667 Base-Backbone interact. energy: 0.127 local terms energy: -78.401902 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -182.429252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.429252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.429252 (E_RNA) where: Base-Base interactions energy: -109.549 where: short stacking energy: -48.956 Base-Backbone interact. energy: -0.252 local terms energy: -72.628227 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -99.580170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.580170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.580170 (E_RNA) where: Base-Base interactions energy: -45.940 where: short stacking energy: -34.192 Base-Backbone interact. energy: -0.326 local terms energy: -53.313648 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -95.471349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.471349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.471349 (E_RNA) where: Base-Base interactions energy: -36.462 where: short stacking energy: -26.859 Base-Backbone interact. energy: -0.178 local terms energy: -58.831665 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -85.001772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.001772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.001772 (E_RNA) where: Base-Base interactions energy: -19.557 where: short stacking energy: -19.557 Base-Backbone interact. energy: -0.050 local terms energy: -65.394078 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -76.973288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.973288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.973288 (E_RNA) where: Base-Base interactions energy: -28.619 where: short stacking energy: -16.684 Base-Backbone interact. energy: -0.429 local terms energy: -47.925258 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -240.962185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.962185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.962185 (E_RNA) where: Base-Base interactions energy: -154.081 where: short stacking energy: -69.740 Base-Backbone interact. energy: 0.095 local terms energy: -86.976820 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -229.081181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.081181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.081181 (E_RNA) where: Base-Base interactions energy: -144.121 where: short stacking energy: -67.850 Base-Backbone interact. energy: -0.161 local terms energy: -84.799285 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -24.596 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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -205.702184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.702184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.702184 (E_RNA) where: Base-Base interactions energy: -131.193 where: short stacking energy: -60.336 Base-Backbone interact. energy: -0.123 local terms energy: -74.385921 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -194.705683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.705683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.705683 (E_RNA) where: Base-Base interactions energy: -121.232 where: short stacking energy: -54.312 Base-Backbone interact. energy: -0.036 local terms energy: -73.437745 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -14.894 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: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -181.560632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.560632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.560632 (E_RNA) where: Base-Base interactions energy: -118.502 where: short stacking energy: -54.514 Base-Backbone interact. energy: -0.010 local terms energy: -63.048971 where: bonds (distance) C4'-P energy: -10.429 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -198.086877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.086877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.086877 (E_RNA) where: Base-Base interactions energy: -130.338 where: short stacking energy: -58.429 Base-Backbone interact. energy: -0.692 local terms energy: -67.057274 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -16.661 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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -96.840977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.840977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.840977 (E_RNA) where: Base-Base interactions energy: -33.326 where: short stacking energy: -32.834 Base-Backbone interact. energy: -0.356 local terms energy: -63.159404 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -77.542187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.542187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.542187 (E_RNA) where: Base-Base interactions energy: -20.472 where: short stacking energy: -20.472 Base-Backbone interact. energy: -0.237 local terms energy: -56.832623 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -77.951125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.951125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.951125 (E_RNA) where: Base-Base interactions energy: -25.045 where: short stacking energy: -19.722 Base-Backbone interact. energy: -0.577 local terms energy: -52.328833 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: 0.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -93.760555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.760555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.760555 (E_RNA) where: Base-Base interactions energy: -39.935 where: short stacking energy: -22.375 Base-Backbone interact. energy: 1.459 local terms energy: -55.284427 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -7.426 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -239.414786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.414786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.414786 (E_RNA) where: Base-Base interactions energy: -158.201 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.156 local terms energy: -81.057417 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -18.362 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -244.573353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.573353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.573353 (E_RNA) where: Base-Base interactions energy: -154.821 where: short stacking energy: -73.690 Base-Backbone interact. energy: -0.001 local terms energy: -89.751734 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -196.560396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.560396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.560396 (E_RNA) where: Base-Base interactions energy: -125.307 where: short stacking energy: -54.656 Base-Backbone interact. energy: -0.031 local terms energy: -71.223091 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -10.969 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: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -204.127806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.127806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.127806 (E_RNA) where: Base-Base interactions energy: -131.745 where: short stacking energy: -59.301 Base-Backbone interact. energy: -0.135 local terms energy: -72.248343 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -177.855871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.855871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.855871 (E_RNA) where: Base-Base interactions energy: -111.879 where: short stacking energy: -53.727 Base-Backbone interact. energy: -0.350 local terms energy: -65.626746 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -10.990 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: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -197.468647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.468647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.468647 (E_RNA) where: Base-Base interactions energy: -131.184 where: short stacking energy: -61.117 Base-Backbone interact. energy: -0.021 local terms energy: -66.264390 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -89.781445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.781445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.781445 (E_RNA) where: Base-Base interactions energy: -31.582 where: short stacking energy: -28.386 Base-Backbone interact. energy: -0.019 local terms energy: -58.180123 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -8.764 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: 217 Temperature: 1.250000 Total energy: -78.487774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.487774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.487774 (E_RNA) where: Base-Base interactions energy: -26.759 where: short stacking energy: -26.759 Base-Backbone interact. energy: -0.112 local terms energy: -51.616449 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -2.010 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -81.983727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.983727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.983727 (E_RNA) where: Base-Base interactions energy: -30.731 where: short stacking energy: -30.731 Base-Backbone interact. energy: -0.081 local terms energy: -51.172280 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -9.653 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -69.890739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.890739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.890739 (E_RNA) where: Base-Base interactions energy: -25.978 where: short stacking energy: -22.559 Base-Backbone interact. energy: 0.446 local terms energy: -44.358005 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: 2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -233.146730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.146730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.146730 (E_RNA) where: Base-Base interactions energy: -146.429 where: short stacking energy: -69.086 Base-Backbone interact. energy: -0.097 local terms energy: -86.621128 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -24.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -224.550445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.550445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.550445 (E_RNA) where: Base-Base interactions energy: -141.258 where: short stacking energy: -63.567 Base-Backbone interact. energy: -0.121 local terms energy: -83.171897 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -222.008784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.008784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.008784 (E_RNA) where: Base-Base interactions energy: -145.018 where: short stacking energy: -73.176 Base-Backbone interact. energy: 0.535 local terms energy: -77.526004 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -180.947705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.947705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.947705 (E_RNA) where: Base-Base interactions energy: -116.592 where: short stacking energy: -48.446 Base-Backbone interact. energy: -0.124 local terms energy: -64.231936 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -10.911 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: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -204.576219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.576219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.576219 (E_RNA) where: Base-Base interactions energy: -134.245 where: short stacking energy: -53.964 Base-Backbone interact. energy: 0.198 local terms energy: -70.529200 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -184.851451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.851451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.851451 (E_RNA) where: Base-Base interactions energy: -115.127 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.339 local terms energy: -69.385345 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -11.021 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: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -92.246182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.246182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.246182 (E_RNA) where: Base-Base interactions energy: -36.549 where: short stacking energy: -32.248 Base-Backbone interact. energy: -0.072 local terms energy: -55.625451 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -93.292217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.292217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.292217 (E_RNA) where: Base-Base interactions energy: -38.462 where: short stacking energy: -36.257 Base-Backbone interact. energy: -0.591 local terms energy: -54.239619 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -3.777 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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -86.350317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.350317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.350317 (E_RNA) where: Base-Base interactions energy: -24.039 where: short stacking energy: -21.949 Base-Backbone interact. energy: -0.279 local terms energy: -62.031971 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -71.351145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.351145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.351145 (E_RNA) where: Base-Base interactions energy: -22.918 where: short stacking energy: -21.455 Base-Backbone interact. energy: -0.781 local terms energy: -47.651876 where: bonds (distance) C4'-P energy: -10.220 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -1.303 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: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -244.103990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.103990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.103990 (E_RNA) where: Base-Base interactions energy: -158.855 where: short stacking energy: -71.000 Base-Backbone interact. energy: -0.201 local terms energy: -85.048809 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -231.475555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.475555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.475555 (E_RNA) where: Base-Base interactions energy: -155.151 where: short stacking energy: -72.117 Base-Backbone interact. energy: -0.001 local terms energy: -76.323177 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -221.760930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.760930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.760930 (E_RNA) where: Base-Base interactions energy: -141.822 where: short stacking energy: -65.663 Base-Backbone interact. energy: -0.037 local terms energy: -79.902142 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -176.487802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.487802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.487802 (E_RNA) where: Base-Base interactions energy: -107.386 where: short stacking energy: -47.721 Base-Backbone interact. energy: -0.057 local terms energy: -69.045207 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -14.929 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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -178.473764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.473764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.473764 (E_RNA) where: Base-Base interactions energy: -104.685 where: short stacking energy: -51.648 Base-Backbone interact. energy: -0.356 local terms energy: -73.432974 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -190.633557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.633557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.633557 (E_RNA) where: Base-Base interactions energy: -113.969 where: short stacking energy: -54.942 Base-Backbone interact. energy: -0.157 local terms energy: -76.507485 where: bonds (distance) C4'-P energy: -10.167 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -92.713479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.713479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.713479 (E_RNA) where: Base-Base interactions energy: -39.412 where: short stacking energy: -35.520 Base-Backbone interact. energy: -0.262 local terms energy: -53.039313 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -158.862000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.862000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.862000 (E_RNA) where: Base-Base interactions energy: -95.586 where: short stacking energy: -51.807 Base-Backbone interact. energy: 0.120 local terms energy: -63.395864 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -92.181089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.181089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.181089 (E_RNA) where: Base-Base interactions energy: -38.503 where: short stacking energy: -37.593 Base-Backbone interact. energy: -0.215 local terms energy: -53.463773 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -9.924 flat angles P-C4'-P energy: -10.219 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: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -81.614501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.614501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.614501 (E_RNA) where: Base-Base interactions energy: -27.414 where: short stacking energy: -27.927 Base-Backbone interact. energy: 0.317 local terms energy: -54.517875 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -0.848 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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -237.441006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.441006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.441006 (E_RNA) where: Base-Base interactions energy: -154.302 where: short stacking energy: -71.693 Base-Backbone interact. energy: -0.002 local terms energy: -83.137109 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -237.020584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.020584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.020584 (E_RNA) where: Base-Base interactions energy: -148.240 where: short stacking energy: -74.708 Base-Backbone interact. energy: -0.005 local terms energy: -88.776072 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -222.075545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.075545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.075545 (E_RNA) where: Base-Base interactions energy: -146.960 where: short stacking energy: -59.224 Base-Backbone interact. energy: -0.037 local terms energy: -75.078579 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -219.681740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.681740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.681740 (E_RNA) where: Base-Base interactions energy: -144.372 where: short stacking energy: -70.233 Base-Backbone interact. energy: 0.684 local terms energy: -75.993767 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -185.050683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.050683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.050683 (E_RNA) where: Base-Base interactions energy: -107.936 where: short stacking energy: -56.844 Base-Backbone interact. energy: -0.038 local terms energy: -77.076276 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -11.822 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: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -177.924855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.924855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.924855 (E_RNA) where: Base-Base interactions energy: -121.208 where: short stacking energy: -52.990 Base-Backbone interact. energy: -0.316 local terms energy: -56.400686 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -10.873 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: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -182.141843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.141843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.141843 (E_RNA) where: Base-Base interactions energy: -107.244 where: short stacking energy: -48.774 Base-Backbone interact. energy: -0.889 local terms energy: -74.008230 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -15.800 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -89.524742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.524742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.524742 (E_RNA) where: Base-Base interactions energy: -26.916 where: short stacking energy: -25.325 Base-Backbone interact. energy: -0.388 local terms energy: -62.220715 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -87.623171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.623171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.623171 (E_RNA) where: Base-Base interactions energy: -32.386 where: short stacking energy: -32.264 Base-Backbone interact. energy: -0.048 local terms energy: -55.189144 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -4.647 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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -83.784001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.784001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.784001 (E_RNA) where: Base-Base interactions energy: -29.584 where: short stacking energy: -12.751 Base-Backbone interact. energy: 0.217 local terms energy: -54.417503 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: 3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -234.054934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.054934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.054934 (E_RNA) where: Base-Base interactions energy: -153.720 where: short stacking energy: -74.218 Base-Backbone interact. energy: -1.843 local terms energy: -78.492097 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -233.558995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.558995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.558995 (E_RNA) where: Base-Base interactions energy: -153.371 where: short stacking energy: -74.976 Base-Backbone interact. energy: -0.032 local terms energy: -80.155842 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -213.924640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.924640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.924640 (E_RNA) where: Base-Base interactions energy: -137.024 where: short stacking energy: -57.322 Base-Backbone interact. energy: -0.120 local terms energy: -76.780099 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -17.720 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: 221 Temperature: 1.050000 Total energy: -182.040627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.040627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.040627 (E_RNA) where: Base-Base interactions energy: -112.485 where: short stacking energy: -47.067 Base-Backbone interact. energy: 0.944 local terms energy: -70.500015 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -185.293882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.293882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.293882 (E_RNA) where: Base-Base interactions energy: -121.008 where: short stacking energy: -53.225 Base-Backbone interact. energy: -0.312 local terms energy: -63.973978 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -10.208 flat angles P-C4'-P energy: -10.407 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: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -160.491914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.491914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.491914 (E_RNA) where: Base-Base interactions energy: -97.460 where: short stacking energy: -52.052 Base-Backbone interact. energy: -0.103 local terms energy: -62.928840 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -204.409146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.409146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.409146 (E_RNA) where: Base-Base interactions energy: -126.433 where: short stacking energy: -62.697 Base-Backbone interact. energy: -0.050 local terms energy: -77.926652 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -84.364392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.364392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.364392 (E_RNA) where: Base-Base interactions energy: -32.825 where: short stacking energy: -32.825 Base-Backbone interact. energy: -0.012 local terms energy: -51.527449 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -124.878294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.878294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.878294 (E_RNA) where: Base-Base interactions energy: -61.624 where: short stacking energy: -42.331 Base-Backbone interact. energy: 2.478 local terms energy: -65.732261 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -11.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -79.206410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.206410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.206410 (E_RNA) where: Base-Base interactions energy: -24.091 where: short stacking energy: -16.001 Base-Backbone interact. energy: 0.188 local terms energy: -55.303192 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -2.109 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: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -247.454374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.454374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.454374 (E_RNA) where: Base-Base interactions energy: -159.362 where: short stacking energy: -77.452 Base-Backbone interact. energy: -0.004 local terms energy: -88.088481 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -233.682830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.682830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.682830 (E_RNA) where: Base-Base interactions energy: -144.753 where: short stacking energy: -75.740 Base-Backbone interact. energy: -0.003 local terms energy: -88.927450 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -211.132179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.132179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.132179 (E_RNA) where: Base-Base interactions energy: -140.772 where: short stacking energy: -64.487 Base-Backbone interact. energy: -0.005 local terms energy: -70.355498 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -221.255812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.255812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.255812 (E_RNA) where: Base-Base interactions energy: -140.696 where: short stacking energy: -64.952 Base-Backbone interact. energy: -0.062 local terms energy: -80.497696 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -14.071 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: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -189.849120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.849120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.849120 (E_RNA) where: Base-Base interactions energy: -122.775 where: short stacking energy: -54.462 Base-Backbone interact. energy: -0.136 local terms energy: -66.938425 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -160.963748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.963748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.963748 (E_RNA) where: Base-Base interactions energy: -104.090 where: short stacking energy: -46.243 Base-Backbone interact. energy: 0.908 local terms energy: -57.782176 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -9.612 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -9.634 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -185.688310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.688310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.688310 (E_RNA) where: Base-Base interactions energy: -122.244 where: short stacking energy: -54.518 Base-Backbone interact. energy: -0.095 local terms energy: -63.348478 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -82.608886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.608886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.608886 (E_RNA) where: Base-Base interactions energy: -35.838 where: short stacking energy: -27.417 Base-Backbone interact. energy: -0.340 local terms energy: -46.431477 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -9.472 flat angles P-C4'-P energy: -1.449 tors. eta vs tors. theta energy: -4.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -72.626474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.626474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.626474 (E_RNA) where: Base-Base interactions energy: -20.021 where: short stacking energy: -9.472 Base-Backbone interact. energy: -0.394 local terms energy: -52.211661 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: 2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -74.177401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.177401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.177401 (E_RNA) where: Base-Base interactions energy: -21.711 where: short stacking energy: -21.711 Base-Backbone interact. energy: -0.424 local terms energy: -52.041928 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -233.638796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.638796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.638796 (E_RNA) where: Base-Base interactions energy: -149.995 where: short stacking energy: -73.125 Base-Backbone interact. energy: -0.338 local terms energy: -83.305123 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -228.654158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.654158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.654158 (E_RNA) where: Base-Base interactions energy: -156.240 where: short stacking energy: -73.420 Base-Backbone interact. energy: -0.149 local terms energy: -72.264826 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -10.694 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -211.946437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.946437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.946437 (E_RNA) where: Base-Base interactions energy: -141.394 where: short stacking energy: -63.944 Base-Backbone interact. energy: -0.007 local terms energy: -70.544441 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -225.044851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.044851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.044851 (E_RNA) where: Base-Base interactions energy: -149.277 where: short stacking energy: -69.478 Base-Backbone interact. energy: -0.001 local terms energy: -75.766360 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -189.512723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.512723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.512723 (E_RNA) where: Base-Base interactions energy: -125.784 where: short stacking energy: -56.718 Base-Backbone interact. energy: -0.060 local terms energy: -63.668034 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -174.564392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.564392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.564392 (E_RNA) where: Base-Base interactions energy: -103.826 where: short stacking energy: -53.870 Base-Backbone interact. energy: 0.360 local terms energy: -71.098131 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -166.867861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.867861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.867861 (E_RNA) where: Base-Base interactions energy: -98.957 where: short stacking energy: -51.073 Base-Backbone interact. energy: -0.577 local terms energy: -67.333912 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -93.142290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.142290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.142290 (E_RNA) where: Base-Base interactions energy: -42.235 where: short stacking energy: -25.046 Base-Backbone interact. energy: -0.449 local terms energy: -50.458224 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -79.747966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.747966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.747966 (E_RNA) where: Base-Base interactions energy: -27.279 where: short stacking energy: -20.755 Base-Backbone interact. energy: -0.475 local terms energy: -51.994501 where: bonds (distance) C4'-P energy: -10.490 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -85.698725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.698725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.698725 (E_RNA) where: Base-Base interactions energy: -33.386 where: short stacking energy: -25.937 Base-Backbone interact. energy: 1.839 local terms energy: -54.152085 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -232.497498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.497498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.497498 (E_RNA) where: Base-Base interactions energy: -154.700 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.440 local terms energy: -77.357874 where: bonds (distance) C4'-P energy: -9.856 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -225.709419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.709419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.709419 (E_RNA) where: Base-Base interactions energy: -136.760 where: short stacking energy: -66.361 Base-Backbone interact. energy: -1.163 local terms energy: -87.785578 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -209.091716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.091716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.091716 (E_RNA) where: Base-Base interactions energy: -130.663 where: short stacking energy: -63.966 Base-Backbone interact. energy: -0.251 local terms energy: -78.177166 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -200.570431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.570431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.570431 (E_RNA) where: Base-Base interactions energy: -124.984 where: short stacking energy: -54.370 Base-Backbone interact. energy: 0.455 local terms energy: -76.040789 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -11.442 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: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -188.410365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.410365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.410365 (E_RNA) where: Base-Base interactions energy: -118.325 where: short stacking energy: -55.491 Base-Backbone interact. energy: -0.125 local terms energy: -69.960964 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -12.158 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: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -173.914670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.914670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.914670 (E_RNA) where: Base-Base interactions energy: -103.752 where: short stacking energy: -51.061 Base-Backbone interact. energy: -0.023 local terms energy: -70.139681 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -13.208 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: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -176.073824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.073824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.073824 (E_RNA) where: Base-Base interactions energy: -111.738 where: short stacking energy: -43.839 Base-Backbone interact. energy: -0.135 local terms energy: -64.201381 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -97.325938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.325938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.325938 (E_RNA) where: Base-Base interactions energy: -43.586 where: short stacking energy: -32.442 Base-Backbone interact. energy: -0.065 local terms energy: -53.674672 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -5.690 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: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -84.563664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.563664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.563664 (E_RNA) where: Base-Base interactions energy: -30.263 where: short stacking energy: -28.915 Base-Backbone interact. energy: -0.324 local terms energy: -53.976148 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -13.239 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: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -77.038282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.038282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.038282 (E_RNA) where: Base-Base interactions energy: -26.691 where: short stacking energy: -26.691 Base-Backbone interact. energy: -0.156 local terms energy: -50.190790 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -224.900230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.900230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.900230 (E_RNA) where: Base-Base interactions energy: -140.371 where: short stacking energy: -64.632 Base-Backbone interact. energy: -0.095 local terms energy: -84.434270 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -227.039432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.039432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.039432 (E_RNA) where: Base-Base interactions energy: -141.842 where: short stacking energy: -69.970 Base-Backbone interact. energy: 0.143 local terms energy: -85.340510 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -227.585234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.585234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.585234 (E_RNA) where: Base-Base interactions energy: -143.170 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.002 local terms energy: -84.412771 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -20.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -219.540884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.540884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.540884 (E_RNA) where: Base-Base interactions energy: -141.367 where: short stacking energy: -65.261 Base-Backbone interact. energy: -0.008 local terms energy: -78.165295 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -21.022 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: 225 Temperature: 1.100000 Total energy: -176.479249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.479249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.479249 (E_RNA) where: Base-Base interactions energy: -106.259 where: short stacking energy: -52.758 Base-Backbone interact. energy: -0.150 local terms energy: -70.069596 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -11.346 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: 225 Temperature: 1.150000 Total energy: -188.493534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.493534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.493534 (E_RNA) where: Base-Base interactions energy: -109.303 where: short stacking energy: -56.263 Base-Backbone interact. energy: -0.000 local terms energy: -79.190850 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -170.889436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.889436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.889436 (E_RNA) where: Base-Base interactions energy: -107.246 where: short stacking energy: -42.473 Base-Backbone interact. energy: -0.158 local terms energy: -63.484856 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -8.033 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -107.312917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.312917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.312917 (E_RNA) where: Base-Base interactions energy: -44.476 where: short stacking energy: -28.476 Base-Backbone interact. energy: 0.018 local terms energy: -62.854409 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -75.852165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.852165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.852165 (E_RNA) where: Base-Base interactions energy: -29.202 where: short stacking energy: -25.014 Base-Backbone interact. energy: -0.249 local terms energy: -46.400969 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -5.158 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -76.788447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.788447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.788447 (E_RNA) where: Base-Base interactions energy: -22.522 where: short stacking energy: -22.522 Base-Backbone interact. energy: -0.066 local terms energy: -54.200787 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -230.740524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.740524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.740524 (E_RNA) where: Base-Base interactions energy: -150.732 where: short stacking energy: -73.423 Base-Backbone interact. energy: -0.287 local terms energy: -79.721459 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -229.746987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.746987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.746987 (E_RNA) where: Base-Base interactions energy: -155.226 where: short stacking energy: -73.149 Base-Backbone interact. energy: -0.403 local terms energy: -74.118362 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -223.036799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.036799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.036799 (E_RNA) where: Base-Base interactions energy: -144.410 where: short stacking energy: -63.414 Base-Backbone interact. energy: -0.104 local terms energy: -78.521896 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -217.987520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.987520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.987520 (E_RNA) where: Base-Base interactions energy: -133.341 where: short stacking energy: -62.983 Base-Backbone interact. energy: -0.111 local terms energy: -84.536201 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -199.740377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.740377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.740377 (E_RNA) where: Base-Base interactions energy: -135.213 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.073 local terms energy: -64.453766 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -157.175030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.175030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.175030 (E_RNA) where: Base-Base interactions energy: -92.518 where: short stacking energy: -46.806 Base-Backbone interact. energy: -0.357 local terms energy: -64.300528 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -7.332 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -155.343742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.343742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.343742 (E_RNA) where: Base-Base interactions energy: -92.866 where: short stacking energy: -34.630 Base-Backbone interact. energy: -0.726 local terms energy: -61.751771 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -84.144311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.144311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.144311 (E_RNA) where: Base-Base interactions energy: -34.271 where: short stacking energy: -25.055 Base-Backbone interact. energy: 0.092 local terms energy: -49.965607 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: 0.810 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: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -87.913412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.913412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.913412 (E_RNA) where: Base-Base interactions energy: -27.338 where: short stacking energy: -25.183 Base-Backbone interact. energy: -1.170 local terms energy: -59.405295 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -124.230786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.230786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.230786 (E_RNA) where: Base-Base interactions energy: -81.761 where: short stacking energy: -25.717 Base-Backbone interact. energy: -0.398 local terms energy: -42.071770 where: bonds (distance) C4'-P energy: -10.340 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -1.477 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: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -223.096074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.096074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.096074 (E_RNA) where: Base-Base interactions energy: -138.726 where: short stacking energy: -60.544 Base-Backbone interact. energy: 0.202 local terms energy: -84.571794 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -231.052994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.052994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.052994 (E_RNA) where: Base-Base interactions energy: -151.741 where: short stacking energy: -72.236 Base-Backbone interact. energy: -0.650 local terms energy: -78.661444 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -220.259189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.259189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.259189 (E_RNA) where: Base-Base interactions energy: -139.095 where: short stacking energy: -63.588 Base-Backbone interact. energy: -0.041 local terms energy: -81.122724 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -13.430 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: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -212.697636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.697636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.697636 (E_RNA) where: Base-Base interactions energy: -134.171 where: short stacking energy: -62.959 Base-Backbone interact. energy: -0.001 local terms energy: -78.526196 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -212.284164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.284164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.284164 (E_RNA) where: Base-Base interactions energy: -133.851 where: short stacking energy: -63.389 Base-Backbone interact. energy: -0.001 local terms energy: -78.431523 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -22.084 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: 227 Temperature: 1.150000 Total energy: -188.096972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.096972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.096972 (E_RNA) where: Base-Base interactions energy: -124.012 where: short stacking energy: -64.023 Base-Backbone interact. energy: -0.204 local terms energy: -63.881679 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -12.213 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -169.499217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.499217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.499217 (E_RNA) where: Base-Base interactions energy: -108.914 where: short stacking energy: -57.470 Base-Backbone interact. energy: -0.392 local terms energy: -60.193012 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -90.102527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.102527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.102527 (E_RNA) where: Base-Base interactions energy: -32.694 where: short stacking energy: -29.068 Base-Backbone interact. energy: -0.125 local terms energy: -57.283336 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -80.309805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.309805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.309805 (E_RNA) where: Base-Base interactions energy: -27.441 where: short stacking energy: -17.658 Base-Backbone interact. energy: -0.421 local terms energy: -52.447949 where: bonds (distance) C4'-P energy: -9.990 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -12.415 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: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -155.169653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.169653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.169653 (E_RNA) where: Base-Base interactions energy: -97.295 where: short stacking energy: -46.479 Base-Backbone interact. energy: -0.348 local terms energy: -57.525996 where: bonds (distance) C4'-P energy: -10.283 bonds (distance) P-C4' energy: -13.729 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -13.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -241.216551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.216551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.216551 (E_RNA) where: Base-Base interactions energy: -155.729 where: short stacking energy: -81.217 Base-Backbone interact. energy: -0.005 local terms energy: -85.481727 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -216.561017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.561017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.561017 (E_RNA) where: Base-Base interactions energy: -138.320 where: short stacking energy: -69.730 Base-Backbone interact. energy: -0.011 local terms energy: -78.230285 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -225.046895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.046895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.046895 (E_RNA) where: Base-Base interactions energy: -148.481 where: short stacking energy: -61.164 Base-Backbone interact. energy: -0.338 local terms energy: -76.228370 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -210.434221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.434221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.434221 (E_RNA) where: Base-Base interactions energy: -138.066 where: short stacking energy: -60.485 Base-Backbone interact. energy: -0.062 local terms energy: -72.306005 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -206.002431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.002431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.002431 (E_RNA) where: Base-Base interactions energy: -134.769 where: short stacking energy: -51.139 Base-Backbone interact. energy: -0.419 local terms energy: -70.815041 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -198.106628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.106628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.106628 (E_RNA) where: Base-Base interactions energy: -121.225 where: short stacking energy: -55.632 Base-Backbone interact. energy: -0.027 local terms energy: -76.854428 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -186.005341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.005341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.005341 (E_RNA) where: Base-Base interactions energy: -117.139 where: short stacking energy: -56.804 Base-Backbone interact. energy: -0.428 local terms energy: -68.438229 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -95.527027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.527027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.527027 (E_RNA) where: Base-Base interactions energy: -33.399 where: short stacking energy: -30.673 Base-Backbone interact. energy: 0.239 local terms energy: -62.367452 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -138.203034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.203034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.203034 (E_RNA) where: Base-Base interactions energy: -92.982 where: short stacking energy: -34.416 Base-Backbone interact. energy: -0.414 local terms energy: -44.806827 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -10.325 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -73.787025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.787025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.787025 (E_RNA) where: Base-Base interactions energy: -24.713 where: short stacking energy: -24.713 Base-Backbone interact. energy: 0.239 local terms energy: -49.312725 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -10.343 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: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -241.421846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.421846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.421846 (E_RNA) where: Base-Base interactions energy: -153.289 where: short stacking energy: -80.095 Base-Backbone interact. energy: -0.001 local terms energy: -88.132240 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -228.215487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.215487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.215487 (E_RNA) where: Base-Base interactions energy: -150.859 where: short stacking energy: -59.851 Base-Backbone interact. energy: -0.033 local terms energy: -77.323505 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -18.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -210.646614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.646614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.646614 (E_RNA) where: Base-Base interactions energy: -132.801 where: short stacking energy: -60.649 Base-Backbone interact. energy: -0.016 local terms energy: -77.829501 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -229.356513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.356513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.356513 (E_RNA) where: Base-Base interactions energy: -150.968 where: short stacking energy: -64.937 Base-Backbone interact. energy: -0.185 local terms energy: -78.203855 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -8.734 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -211.119766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.119766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.119766 (E_RNA) where: Base-Base interactions energy: -128.146 where: short stacking energy: -65.673 Base-Backbone interact. energy: -0.008 local terms energy: -82.965734 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -166.219316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.219316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.219316 (E_RNA) where: Base-Base interactions energy: -98.719 where: short stacking energy: -51.124 Base-Backbone interact. energy: -0.284 local terms energy: -67.215637 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -14.048 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: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -175.713174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.713174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.713174 (E_RNA) where: Base-Base interactions energy: -116.550 where: short stacking energy: -48.038 Base-Backbone interact. energy: -0.805 local terms energy: -58.358723 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -4.567 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: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -174.407938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.407938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.407938 (E_RNA) where: Base-Base interactions energy: -109.321 where: short stacking energy: -56.900 Base-Backbone interact. energy: -0.583 local terms energy: -64.503274 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -88.756076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.756076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.756076 (E_RNA) where: Base-Base interactions energy: -39.281 where: short stacking energy: -28.840 Base-Backbone interact. energy: -0.030 local terms energy: -49.444865 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -9.339 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: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -102.047728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.047728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.047728 (E_RNA) where: Base-Base interactions energy: -44.975 where: short stacking energy: -21.186 Base-Backbone interact. energy: -2.136 local terms energy: -54.936567 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -2.424 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -232.185615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.185615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.185615 (E_RNA) where: Base-Base interactions energy: -150.259 where: short stacking energy: -65.062 Base-Backbone interact. energy: -0.151 local terms energy: -81.775431 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -15.050 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -233.803288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.803288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.803288 (E_RNA) where: Base-Base interactions energy: -144.871 where: short stacking energy: -69.642 Base-Backbone interact. energy: -0.003 local terms energy: -88.929671 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -229.055960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.055960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.055960 (E_RNA) where: Base-Base interactions energy: -146.098 where: short stacking energy: -69.861 Base-Backbone interact. energy: -0.108 local terms energy: -82.849086 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -22.560 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -213.134815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.134815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.134815 (E_RNA) where: Base-Base interactions energy: -133.899 where: short stacking energy: -64.419 Base-Backbone interact. energy: -0.004 local terms energy: -79.231195 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -213.938935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.938935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.938935 (E_RNA) where: Base-Base interactions energy: -134.625 where: short stacking energy: -51.992 Base-Backbone interact. energy: -0.260 local terms energy: -79.054190 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -165.003814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.003814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.003814 (E_RNA) where: Base-Base interactions energy: -103.645 where: short stacking energy: -52.135 Base-Backbone interact. energy: 0.728 local terms energy: -62.086842 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -13.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -164.301193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.301193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.301193 (E_RNA) where: Base-Base interactions energy: -100.867 where: short stacking energy: -44.209 Base-Backbone interact. energy: -0.305 local terms energy: -63.128703 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -154.587719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.587719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.587719 (E_RNA) where: Base-Base interactions energy: -90.049 where: short stacking energy: -39.984 Base-Backbone interact. energy: -0.492 local terms energy: -64.046517 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -12.366 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -89.322487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.322487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.322487 (E_RNA) where: Base-Base interactions energy: -44.228 where: short stacking energy: -30.384 Base-Backbone interact. energy: -0.148 local terms energy: -44.946706 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -76.214862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.214862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.214862 (E_RNA) where: Base-Base interactions energy: -30.872 where: short stacking energy: -23.078 Base-Backbone interact. energy: -0.221 local terms energy: -45.122459 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: 0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -231.427600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.427600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.427600 (E_RNA) where: Base-Base interactions energy: -145.770 where: short stacking energy: -64.707 Base-Backbone interact. energy: 1.130 local terms energy: -86.788134 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -232.086429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.086429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.086429 (E_RNA) where: Base-Base interactions energy: -147.033 where: short stacking energy: -68.420 Base-Backbone interact. energy: -0.100 local terms energy: -84.953153 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -218.990446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.990446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.990446 (E_RNA) where: Base-Base interactions energy: -139.068 where: short stacking energy: -63.801 Base-Backbone interact. energy: -0.008 local terms energy: -79.914699 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -20.136 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: 231 Temperature: 1.050000 Total energy: -212.461231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.461231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.461231 (E_RNA) where: Base-Base interactions energy: -141.619 where: short stacking energy: -66.662 Base-Backbone interact. energy: -0.021 local terms energy: -70.821321 where: bonds (distance) C4'-P energy: -10.441 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -19.161 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: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -204.754292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.754292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.754292 (E_RNA) where: Base-Base interactions energy: -126.956 where: short stacking energy: -55.485 Base-Backbone interact. energy: -0.114 local terms energy: -77.684481 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -153.441507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.441507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.441507 (E_RNA) where: Base-Base interactions energy: -95.759 where: short stacking energy: -37.507 Base-Backbone interact. energy: -0.020 local terms energy: -57.662215 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -8.704 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -158.853669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.853669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.853669 (E_RNA) where: Base-Base interactions energy: -93.089 where: short stacking energy: -43.933 Base-Backbone interact. energy: -0.144 local terms energy: -65.620457 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -10.168 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: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -90.912181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.912181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.912181 (E_RNA) where: Base-Base interactions energy: -32.957 where: short stacking energy: -32.915 Base-Backbone interact. energy: -0.032 local terms energy: -57.923590 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -152.956139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.956139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.956139 (E_RNA) where: Base-Base interactions energy: -94.175 where: short stacking energy: -39.637 Base-Backbone interact. energy: 0.344 local terms energy: -59.125287 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -11.591 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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -82.793962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.793962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.793962 (E_RNA) where: Base-Base interactions energy: -26.514 where: short stacking energy: -24.608 Base-Backbone interact. energy: -0.245 local terms energy: -56.035281 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -5.011 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -224.993057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.993057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.993057 (E_RNA) where: Base-Base interactions energy: -144.061 where: short stacking energy: -62.420 Base-Backbone interact. energy: 1.181 local terms energy: -82.113975 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -229.716981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.716981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.716981 (E_RNA) where: Base-Base interactions energy: -151.468 where: short stacking energy: -72.560 Base-Backbone interact. energy: -0.001 local terms energy: -78.247965 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -229.776626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.776626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.776626 (E_RNA) where: Base-Base interactions energy: -142.061 where: short stacking energy: -64.922 Base-Backbone interact. energy: -0.066 local terms energy: -87.649723 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -215.530256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.530256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.530256 (E_RNA) where: Base-Base interactions energy: -135.363 where: short stacking energy: -54.174 Base-Backbone interact. energy: -0.338 local terms energy: -79.829924 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -199.988528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.988528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.988528 (E_RNA) where: Base-Base interactions energy: -124.874 where: short stacking energy: -53.762 Base-Backbone interact. energy: -0.087 local terms energy: -75.027560 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -170.555018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.555018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.555018 (E_RNA) where: Base-Base interactions energy: -108.999 where: short stacking energy: -50.275 Base-Backbone interact. energy: 0.220 local terms energy: -61.776360 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -9.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -160.621218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.621218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.621218 (E_RNA) where: Base-Base interactions energy: -98.194 where: short stacking energy: -42.796 Base-Backbone interact. energy: -0.103 local terms energy: -62.324241 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -10.760 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -12.801 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -97.115569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.115569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.115569 (E_RNA) where: Base-Base interactions energy: -37.421 where: short stacking energy: -25.750 Base-Backbone interact. energy: -1.020 local terms energy: -58.674252 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -159.046934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.046934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.046934 (E_RNA) where: Base-Base interactions energy: -93.879 where: short stacking energy: -41.569 Base-Backbone interact. energy: -0.143 local terms energy: -65.025068 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -10.850 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -81.057293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.057293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.057293 (E_RNA) where: Base-Base interactions energy: -28.211 where: short stacking energy: -23.498 Base-Backbone interact. energy: -0.172 local terms energy: -52.674297 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: 0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -235.666849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.666849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.666849 (E_RNA) where: Base-Base interactions energy: -151.768 where: short stacking energy: -76.671 Base-Backbone interact. energy: -0.002 local terms energy: -83.896471 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -238.621363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.621363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.621363 (E_RNA) where: Base-Base interactions energy: -154.195 where: short stacking energy: -76.896 Base-Backbone interact. energy: -0.002 local terms energy: -84.424304 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -220.071237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.071237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.071237 (E_RNA) where: Base-Base interactions energy: -146.914 where: short stacking energy: -71.288 Base-Backbone interact. energy: -0.129 local terms energy: -73.028128 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -10.338 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -20.276 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: 233 Temperature: 1.050000 Total energy: -225.811753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.811753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.811753 (E_RNA) where: Base-Base interactions energy: -147.314 where: short stacking energy: -70.462 Base-Backbone interact. energy: -0.006 local terms energy: -78.490923 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -208.095747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.095747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.095747 (E_RNA) where: Base-Base interactions energy: -130.575 where: short stacking energy: -60.879 Base-Backbone interact. energy: -0.213 local terms energy: -77.307851 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -178.485941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.485941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.485941 (E_RNA) where: Base-Base interactions energy: -117.234 where: short stacking energy: -42.153 Base-Backbone interact. energy: -0.857 local terms energy: -60.394731 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -2.765 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: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -123.768552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.768552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.768552 (E_RNA) where: Base-Base interactions energy: -66.601 where: short stacking energy: -40.193 Base-Backbone interact. energy: -0.028 local terms energy: -57.139088 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -6.600 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: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -144.019287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.019287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.019287 (E_RNA) where: Base-Base interactions energy: -92.701 where: short stacking energy: -37.374 Base-Backbone interact. energy: -0.239 local terms energy: -51.079450 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -9.413 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -111.093078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.093078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.093078 (E_RNA) where: Base-Base interactions energy: -44.663 where: short stacking energy: -29.482 Base-Backbone interact. energy: -0.101 local terms energy: -66.329007 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -5.671 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: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -76.872340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.872340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.872340 (E_RNA) where: Base-Base interactions energy: -19.501 where: short stacking energy: -19.501 Base-Backbone interact. energy: -0.923 local terms energy: -56.448700 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -225.103834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.103834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.103834 (E_RNA) where: Base-Base interactions energy: -145.950 where: short stacking energy: -63.156 Base-Backbone interact. energy: -0.045 local terms energy: -79.109152 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -19.980 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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -232.923719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.923719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.923719 (E_RNA) where: Base-Base interactions energy: -148.166 where: short stacking energy: -74.908 Base-Backbone interact. energy: -0.020 local terms energy: -84.737930 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -205.493981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.493981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.493981 (E_RNA) where: Base-Base interactions energy: -139.440 where: short stacking energy: -61.315 Base-Backbone interact. energy: -0.096 local terms energy: -65.958653 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -11.003 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: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -218.111411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.111411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.111411 (E_RNA) where: Base-Base interactions energy: -143.819 where: short stacking energy: -63.820 Base-Backbone interact. energy: -0.393 local terms energy: -73.900281 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -184.074290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.074290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.074290 (E_RNA) where: Base-Base interactions energy: -120.554 where: short stacking energy: -46.248 Base-Backbone interact. energy: -0.085 local terms energy: -63.435389 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -180.628126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.628126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.628126 (E_RNA) where: Base-Base interactions energy: -113.240 where: short stacking energy: -56.310 Base-Backbone interact. energy: -0.115 local terms energy: -67.272866 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -147.239193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.239193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.239193 (E_RNA) where: Base-Base interactions energy: -81.026 where: short stacking energy: -37.791 Base-Backbone interact. energy: -0.460 local terms energy: -65.753619 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -2.667 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -97.447362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.447362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.447362 (E_RNA) where: Base-Base interactions energy: -41.573 where: short stacking energy: -22.204 Base-Backbone interact. energy: -0.380 local terms energy: -55.494154 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -11.753 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -88.601221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.601221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.601221 (E_RNA) where: Base-Base interactions energy: -35.179 where: short stacking energy: -30.451 Base-Backbone interact. energy: -0.182 local terms energy: -53.239970 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -10.387 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -126.925280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.925280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.925280 (E_RNA) where: Base-Base interactions energy: -78.015 where: short stacking energy: -30.226 Base-Backbone interact. energy: 1.495 local terms energy: -50.404389 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -232.062185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.062185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.062185 (E_RNA) where: Base-Base interactions energy: -148.626 where: short stacking energy: -68.827 Base-Backbone interact. energy: -0.001 local terms energy: -83.435509 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -234.956207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.956207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.956207 (E_RNA) where: Base-Base interactions energy: -147.689 where: short stacking energy: -75.597 Base-Backbone interact. energy: -0.025 local terms energy: -87.241595 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -219.936132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.936132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.936132 (E_RNA) where: Base-Base interactions energy: -139.803 where: short stacking energy: -78.525 Base-Backbone interact. energy: -0.026 local terms energy: -80.106942 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -219.118976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.118976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.118976 (E_RNA) where: Base-Base interactions energy: -134.696 where: short stacking energy: -69.204 Base-Backbone interact. energy: -0.004 local terms energy: -84.419762 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -208.590318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.590318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.590318 (E_RNA) where: Base-Base interactions energy: -133.556 where: short stacking energy: -63.074 Base-Backbone interact. energy: -0.002 local terms energy: -75.031740 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -167.044852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.044852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.044852 (E_RNA) where: Base-Base interactions energy: -100.506 where: short stacking energy: -42.569 Base-Backbone interact. energy: -0.174 local terms energy: -66.365185 where: bonds (distance) C4'-P energy: -8.354 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -12.257 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: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -151.267960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.267960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.267960 (E_RNA) where: Base-Base interactions energy: -85.938 where: short stacking energy: -48.664 Base-Backbone interact. energy: 0.240 local terms energy: -65.570248 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -88.069035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.069035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.069035 (E_RNA) where: Base-Base interactions energy: -31.667 where: short stacking energy: -26.199 Base-Backbone interact. energy: -0.213 local terms energy: -56.188710 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -81.995823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.995823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.995823 (E_RNA) where: Base-Base interactions energy: -34.930 where: short stacking energy: -23.763 Base-Backbone interact. energy: -0.183 local terms energy: -46.882750 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -9.962 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -88.434083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.434083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.434083 (E_RNA) where: Base-Base interactions energy: -33.270 where: short stacking energy: -22.377 Base-Backbone interact. energy: -1.880 local terms energy: -53.283770 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -233.669866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.669866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.669866 (E_RNA) where: Base-Base interactions energy: -149.826 where: short stacking energy: -72.401 Base-Backbone interact. energy: -0.648 local terms energy: -83.196434 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -231.220043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.220043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.220043 (E_RNA) where: Base-Base interactions energy: -151.067 where: short stacking energy: -69.140 Base-Backbone interact. energy: -0.117 local terms energy: -80.036360 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -20.772 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: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -223.776735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.776735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.776735 (E_RNA) where: Base-Base interactions energy: -137.725 where: short stacking energy: -65.252 Base-Backbone interact. energy: -0.094 local terms energy: -85.958046 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -218.075174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.075174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.075174 (E_RNA) where: Base-Base interactions energy: -142.612 where: short stacking energy: -65.711 Base-Backbone interact. energy: -0.007 local terms energy: -75.455539 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -168.106994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.106994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.106994 (E_RNA) where: Base-Base interactions energy: -108.675 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.008 local terms energy: -59.423857 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -11.670 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: -16.013 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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -210.633281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.633281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.633281 (E_RNA) where: Base-Base interactions energy: -134.094 where: short stacking energy: -54.934 Base-Backbone interact. energy: -0.067 local terms energy: -76.472480 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -149.897623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.897623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.897623 (E_RNA) where: Base-Base interactions energy: -83.545 where: short stacking energy: -46.457 Base-Backbone interact. energy: -1.238 local terms energy: -65.114846 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -9.650 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: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -102.068926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.068926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.068926 (E_RNA) where: Base-Base interactions energy: -48.555 where: short stacking energy: -25.361 Base-Backbone interact. energy: -0.249 local terms energy: -53.264998 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -91.223440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.223440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.223440 (E_RNA) where: Base-Base interactions energy: -32.963 where: short stacking energy: -32.963 Base-Backbone interact. energy: -0.293 local terms energy: -57.967137 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -89.881639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.881639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.881639 (E_RNA) where: Base-Base interactions energy: -35.241 where: short stacking energy: -22.215 Base-Backbone interact. energy: 1.009 local terms energy: -55.649664 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -0.476 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: 237 Temperature: 0.900000 Total energy: -237.912145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.912145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.912145 (E_RNA) where: Base-Base interactions energy: -157.564 where: short stacking energy: -72.028 Base-Backbone interact. energy: 0.107 local terms energy: -80.454849 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -21.581 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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -220.016390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.016390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.016390 (E_RNA) where: Base-Base interactions energy: -146.864 where: short stacking energy: -71.966 Base-Backbone interact. energy: 0.111 local terms energy: -73.263370 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -228.863923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.863923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.863923 (E_RNA) where: Base-Base interactions energy: -148.396 where: short stacking energy: -74.210 Base-Backbone interact. energy: -0.017 local terms energy: -80.450846 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -203.219030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.219030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.219030 (E_RNA) where: Base-Base interactions energy: -128.476 where: short stacking energy: -66.692 Base-Backbone interact. energy: -0.028 local terms energy: -74.715336 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -15.114 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -174.864286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.864286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.864286 (E_RNA) where: Base-Base interactions energy: -100.063 where: short stacking energy: -49.442 Base-Backbone interact. energy: -0.018 local terms energy: -74.783442 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -211.729632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.729632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.729632 (E_RNA) where: Base-Base interactions energy: -139.366 where: short stacking energy: -65.881 Base-Backbone interact. energy: -0.205 local terms energy: -72.158145 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -145.916191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.916191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.916191 (E_RNA) where: Base-Base interactions energy: -88.089 where: short stacking energy: -38.859 Base-Backbone interact. energy: -0.211 local terms energy: -57.616343 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -99.901568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.901568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.901568 (E_RNA) where: Base-Base interactions energy: -39.743 where: short stacking energy: -39.557 Base-Backbone interact. energy: -0.287 local terms energy: -59.871456 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -10.416 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: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -84.474347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.474347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.474347 (E_RNA) where: Base-Base interactions energy: -30.330 where: short stacking energy: -20.866 Base-Backbone interact. energy: -1.180 local terms energy: -52.964808 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -2.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -94.762276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.762276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.762276 (E_RNA) where: Base-Base interactions energy: -46.634 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.259 local terms energy: -47.868659 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -6.923 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -230.033406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.033406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.033406 (E_RNA) where: Base-Base interactions energy: -141.816 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.027 local terms energy: -88.190552 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -236.298728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.298728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.298728 (E_RNA) where: Base-Base interactions energy: -155.035 where: short stacking energy: -72.945 Base-Backbone interact. energy: -0.016 local terms energy: -81.247585 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -21.777 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: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -206.339626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.339626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.339626 (E_RNA) where: Base-Base interactions energy: -131.038 where: short stacking energy: -66.826 Base-Backbone interact. energy: -0.045 local terms energy: -75.256289 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -211.558948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.558948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.558948 (E_RNA) where: Base-Base interactions energy: -131.545 where: short stacking energy: -64.297 Base-Backbone interact. energy: -0.003 local terms energy: -80.010498 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -208.652966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.652966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.652966 (E_RNA) where: Base-Base interactions energy: -132.162 where: short stacking energy: -58.433 Base-Backbone interact. energy: 0.126 local terms energy: -76.617228 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -13.450 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: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -157.279079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.279079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.279079 (E_RNA) where: Base-Base interactions energy: -96.559 where: short stacking energy: -43.222 Base-Backbone interact. energy: -0.168 local terms energy: -60.552815 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -154.496855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.496855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.496855 (E_RNA) where: Base-Base interactions energy: -97.668 where: short stacking energy: -48.288 Base-Backbone interact. energy: 1.203 local terms energy: -58.031293 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -4.181 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -90.822129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.822129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.822129 (E_RNA) where: Base-Base interactions energy: -37.340 where: short stacking energy: -29.005 Base-Backbone interact. energy: -0.175 local terms energy: -53.306825 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: 2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -89.305370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.305370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.305370 (E_RNA) where: Base-Base interactions energy: -36.211 where: short stacking energy: -25.339 Base-Backbone interact. energy: 1.047 local terms energy: -54.141344 where: bonds (distance) C4'-P energy: -10.051 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -85.535584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.535584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.535584 (E_RNA) where: Base-Base interactions energy: -27.183 where: short stacking energy: -27.183 Base-Backbone interact. energy: -0.253 local terms energy: -58.099587 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -7.874 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -239.461485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.461485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.461485 (E_RNA) where: Base-Base interactions energy: -153.839 where: short stacking energy: -66.093 Base-Backbone interact. energy: -0.556 local terms energy: -85.066210 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -234.286185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.286185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.286185 (E_RNA) where: Base-Base interactions energy: -156.071 where: short stacking energy: -68.274 Base-Backbone interact. energy: -0.126 local terms energy: -78.089389 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -214.993428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.993428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.993428 (E_RNA) where: Base-Base interactions energy: -137.399 where: short stacking energy: -56.794 Base-Backbone interact. energy: -0.026 local terms energy: -77.568907 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -218.076352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.076352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.076352 (E_RNA) where: Base-Base interactions energy: -137.459 where: short stacking energy: -64.111 Base-Backbone interact. energy: 1.328 local terms energy: -81.945782 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -19.859 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -203.746612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.746612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.746612 (E_RNA) where: Base-Base interactions energy: -130.596 where: short stacking energy: -59.285 Base-Backbone interact. energy: -0.027 local terms energy: -73.123591 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -163.626541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.626541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.626541 (E_RNA) where: Base-Base interactions energy: -100.215 where: short stacking energy: -38.254 Base-Backbone interact. energy: 0.103 local terms energy: -63.514874 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -6.345 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: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -157.361089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.361089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.361089 (E_RNA) where: Base-Base interactions energy: -94.590 where: short stacking energy: -46.563 Base-Backbone interact. energy: -0.048 local terms energy: -62.723298 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -10.361 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -88.532877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.532877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.532877 (E_RNA) where: Base-Base interactions energy: -44.819 where: short stacking energy: -20.678 Base-Backbone interact. energy: -0.260 local terms energy: -43.453739 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -3.555 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -98.376894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.376894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.376894 (E_RNA) where: Base-Base interactions energy: -39.433 where: short stacking energy: -32.234 Base-Backbone interact. energy: -0.883 local terms energy: -58.060863 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -77.421000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.421000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.421000 (E_RNA) where: Base-Base interactions energy: -35.248 where: short stacking energy: -35.248 Base-Backbone interact. energy: -0.087 local terms energy: -42.086518 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -9.323 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -238.369677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.369677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.369677 (E_RNA) where: Base-Base interactions energy: -155.011 where: short stacking energy: -66.092 Base-Backbone interact. energy: -0.151 local terms energy: -83.208246 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -233.313446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.313446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.313446 (E_RNA) where: Base-Base interactions energy: -152.580 where: short stacking energy: -76.051 Base-Backbone interact. energy: -0.004 local terms energy: -80.728850 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -225.578771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.578771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.578771 (E_RNA) where: Base-Base interactions energy: -144.683 where: short stacking energy: -64.557 Base-Backbone interact. energy: 0.901 local terms energy: -81.796455 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -220.359537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.359537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.359537 (E_RNA) where: Base-Base interactions energy: -141.517 where: short stacking energy: -67.107 Base-Backbone interact. energy: -0.004 local terms energy: -78.838453 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -191.309269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.309269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.309269 (E_RNA) where: Base-Base interactions energy: -126.253 where: short stacking energy: -52.603 Base-Backbone interact. energy: -0.340 local terms energy: -64.716308 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -14.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -154.176664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.176664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.176664 (E_RNA) where: Base-Base interactions energy: -97.374 where: short stacking energy: -47.660 Base-Backbone interact. energy: 0.259 local terms energy: -57.061320 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -156.372238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.372238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.372238 (E_RNA) where: Base-Base interactions energy: -99.692 where: short stacking energy: -44.541 Base-Backbone interact. energy: 2.998 local terms energy: -59.678368 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -113.152010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.152010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.152010 (E_RNA) where: Base-Base interactions energy: -66.406 where: short stacking energy: -29.905 Base-Backbone interact. energy: -1.105 local terms energy: -45.641005 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -81.934882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.934882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.934882 (E_RNA) where: Base-Base interactions energy: -32.300 where: short stacking energy: -24.433 Base-Backbone interact. energy: -0.181 local terms energy: -49.453628 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -77.997177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.997177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.997177 (E_RNA) where: Base-Base interactions energy: -28.121 where: short stacking energy: -19.888 Base-Backbone interact. energy: -0.021 local terms energy: -49.855614 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: 0.629 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: 241 Temperature: 0.900000 Total energy: -219.292984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.292984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.292984 (E_RNA) where: Base-Base interactions energy: -144.912 where: short stacking energy: -68.809 Base-Backbone interact. energy: -0.183 local terms energy: -74.197923 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -220.966767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.966767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.966767 (E_RNA) where: Base-Base interactions energy: -135.069 where: short stacking energy: -64.404 Base-Backbone interact. energy: -0.010 local terms energy: -85.887642 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -21.592 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: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -240.421613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.421613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.421613 (E_RNA) where: Base-Base interactions energy: -160.517 where: short stacking energy: -65.932 Base-Backbone interact. energy: -0.172 local terms energy: -79.732665 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -234.468639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.468639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.468639 (E_RNA) where: Base-Base interactions energy: -161.063 where: short stacking energy: -62.379 Base-Backbone interact. energy: -0.054 local terms energy: -73.351998 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -8.593 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: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -185.388756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.388756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.388756 (E_RNA) where: Base-Base interactions energy: -114.706 where: short stacking energy: -58.167 Base-Backbone interact. energy: 0.241 local terms energy: -70.923691 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -171.601420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.601420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.601420 (E_RNA) where: Base-Base interactions energy: -105.497 where: short stacking energy: -53.448 Base-Backbone interact. energy: -0.038 local terms energy: -66.066035 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -12.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -153.392259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.392259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.392259 (E_RNA) where: Base-Base interactions energy: -89.389 where: short stacking energy: -41.858 Base-Backbone interact. energy: -0.189 local terms energy: -63.814417 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -8.986 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: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -98.042923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.042923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.042923 (E_RNA) where: Base-Base interactions energy: -34.649 where: short stacking energy: -34.649 Base-Backbone interact. energy: -0.112 local terms energy: -63.281588 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -83.868325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.868325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.868325 (E_RNA) where: Base-Base interactions energy: -29.182 where: short stacking energy: -23.898 Base-Backbone interact. energy: 0.727 local terms energy: -55.412809 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: 2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -71.979418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.979418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.979418 (E_RNA) where: Base-Base interactions energy: -24.693 where: short stacking energy: -24.693 Base-Backbone interact. energy: 0.171 local terms energy: -47.456625 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -239.835141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.835141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.835141 (E_RNA) where: Base-Base interactions energy: -150.988 where: short stacking energy: -75.533 Base-Backbone interact. energy: -0.020 local terms energy: -88.827241 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -230.865699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.865699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.865699 (E_RNA) where: Base-Base interactions energy: -147.217 where: short stacking energy: -68.720 Base-Backbone interact. energy: -0.241 local terms energy: -83.407676 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -226.825927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.825927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.825927 (E_RNA) where: Base-Base interactions energy: -144.814 where: short stacking energy: -66.218 Base-Backbone interact. energy: -0.028 local terms energy: -81.984529 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -236.503072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.503072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.503072 (E_RNA) where: Base-Base interactions energy: -149.654 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.232 local terms energy: -86.617878 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -220.164359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.164359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.164359 (E_RNA) where: Base-Base interactions energy: -142.890 where: short stacking energy: -58.833 Base-Backbone interact. energy: -0.331 local terms energy: -76.943104 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -157.614928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.614928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.614928 (E_RNA) where: Base-Base interactions energy: -95.768 where: short stacking energy: -47.179 Base-Backbone interact. energy: 0.841 local terms energy: -62.688061 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -148.716016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.716016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.716016 (E_RNA) where: Base-Base interactions energy: -89.415 where: short stacking energy: -45.124 Base-Backbone interact. energy: -0.494 local terms energy: -58.807445 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -3.138 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -101.963131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.963131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.963131 (E_RNA) where: Base-Base interactions energy: -42.718 where: short stacking energy: -35.355 Base-Backbone interact. energy: 0.199 local terms energy: -59.444197 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -7.126 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: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -78.905872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.905872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.905872 (E_RNA) where: Base-Base interactions energy: -26.959 where: short stacking energy: -26.959 Base-Backbone interact. energy: 0.197 local terms energy: -52.143777 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -9.008 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -73.329134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.329134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.329134 (E_RNA) where: Base-Base interactions energy: -14.258 where: short stacking energy: -14.958 Base-Backbone interact. energy: -0.638 local terms energy: -58.433622 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -11.502 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -239.272863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.272863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.272863 (E_RNA) where: Base-Base interactions energy: -156.360 where: short stacking energy: -75.607 Base-Backbone interact. energy: 0.120 local terms energy: -83.032393 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -245.507751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.507751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.507751 (E_RNA) where: Base-Base interactions energy: -168.440 where: short stacking energy: -68.258 Base-Backbone interact. energy: -0.036 local terms energy: -77.031485 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -229.571300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.571300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.571300 (E_RNA) where: Base-Base interactions energy: -155.670 where: short stacking energy: -79.632 Base-Backbone interact. energy: -0.209 local terms energy: -73.692588 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -228.118578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.118578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.118578 (E_RNA) where: Base-Base interactions energy: -155.217 where: short stacking energy: -58.921 Base-Backbone interact. energy: -0.242 local terms energy: -72.660411 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -12.815 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: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -213.469095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.469095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.469095 (E_RNA) where: Base-Base interactions energy: -137.757 where: short stacking energy: -62.232 Base-Backbone interact. energy: -0.059 local terms energy: -75.652759 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -11.564 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -172.394170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.394170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.394170 (E_RNA) where: Base-Base interactions energy: -116.629 where: short stacking energy: -44.507 Base-Backbone interact. energy: 0.533 local terms energy: -56.297602 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -6.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -165.247476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.247476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.247476 (E_RNA) where: Base-Base interactions energy: -101.071 where: short stacking energy: -51.772 Base-Backbone interact. energy: 1.171 local terms energy: -65.348235 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -91.603775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.603775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.603775 (E_RNA) where: Base-Base interactions energy: -43.944 where: short stacking energy: -29.562 Base-Backbone interact. energy: -0.551 local terms energy: -47.108350 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -3.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -99.417569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.417569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.417569 (E_RNA) where: Base-Base interactions energy: -46.755 where: short stacking energy: -30.607 Base-Backbone interact. energy: -0.389 local terms energy: -52.273639 where: bonds (distance) C4'-P energy: -11.910 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -5.144 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: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -91.766904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.766904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.766904 (E_RNA) where: Base-Base interactions energy: -42.499 where: short stacking energy: -29.424 Base-Backbone interact. energy: -0.163 local terms energy: -49.104590 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -10.372 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -5.702 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: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -242.803940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.803940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.803940 (E_RNA) where: Base-Base interactions energy: -165.974 where: short stacking energy: -71.835 Base-Backbone interact. energy: -0.231 local terms energy: -76.599113 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -241.599461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.599461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.599461 (E_RNA) where: Base-Base interactions energy: -154.833 where: short stacking energy: -76.850 Base-Backbone interact. energy: -0.001 local terms energy: -86.764536 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -229.993423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.993423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.993423 (E_RNA) where: Base-Base interactions energy: -147.238 where: short stacking energy: -71.104 Base-Backbone interact. energy: -0.082 local terms energy: -82.673616 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -22.393 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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -219.550596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.550596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.550596 (E_RNA) where: Base-Base interactions energy: -147.236 where: short stacking energy: -64.251 Base-Backbone interact. energy: -0.710 local terms energy: -71.604660 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -208.028931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.028931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.028931 (E_RNA) where: Base-Base interactions energy: -131.607 where: short stacking energy: -63.784 Base-Backbone interact. energy: -0.007 local terms energy: -76.414977 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -11.716 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -171.931524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.931524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.931524 (E_RNA) where: Base-Base interactions energy: -113.426 where: short stacking energy: -49.902 Base-Backbone interact. energy: 0.041 local terms energy: -58.545849 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -162.586110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.586110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.586110 (E_RNA) where: Base-Base interactions energy: -96.548 where: short stacking energy: -53.928 Base-Backbone interact. energy: -0.064 local terms energy: -65.974246 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -91.392157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.392157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.392157 (E_RNA) where: Base-Base interactions energy: -33.337 where: short stacking energy: -19.982 Base-Backbone interact. energy: -0.099 local terms energy: -57.955927 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -81.328149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.328149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.328149 (E_RNA) where: Base-Base interactions energy: -27.752 where: short stacking energy: -26.940 Base-Backbone interact. energy: -0.214 local terms energy: -53.362427 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -84.561470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.561470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.561470 (E_RNA) where: Base-Base interactions energy: -35.844 where: short stacking energy: -24.607 Base-Backbone interact. energy: -0.944 local terms energy: -47.773733 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: 2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -236.381060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.381060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.381060 (E_RNA) where: Base-Base interactions energy: -151.807 where: short stacking energy: -77.740 Base-Backbone interact. energy: -0.001 local terms energy: -84.573234 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -224.620595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.620595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.620595 (E_RNA) where: Base-Base interactions energy: -144.799 where: short stacking energy: -61.842 Base-Backbone interact. energy: 0.064 local terms energy: -79.886426 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -231.213586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.213586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.213586 (E_RNA) where: Base-Base interactions energy: -150.682 where: short stacking energy: -70.994 Base-Backbone interact. energy: -0.001 local terms energy: -80.530535 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -217.461862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.461862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.461862 (E_RNA) where: Base-Base interactions energy: -132.299 where: short stacking energy: -66.398 Base-Backbone interact. energy: -0.667 local terms energy: -84.496266 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -213.760460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.760460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.760460 (E_RNA) where: Base-Base interactions energy: -144.335 where: short stacking energy: -70.494 Base-Backbone interact. energy: -0.010 local terms energy: -69.415365 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -162.320376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.320376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.320376 (E_RNA) where: Base-Base interactions energy: -96.925 where: short stacking energy: -35.570 Base-Backbone interact. energy: -0.098 local terms energy: -65.296873 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -153.519840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.519840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.519840 (E_RNA) where: Base-Base interactions energy: -99.621 where: short stacking energy: -43.749 Base-Backbone interact. energy: 1.692 local terms energy: -55.590146 where: bonds (distance) C4'-P energy: -10.000 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -4.164 tors. eta vs tors. theta energy: -12.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -99.628793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.628793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.628793 (E_RNA) where: Base-Base interactions energy: -47.544 where: short stacking energy: -36.990 Base-Backbone interact. energy: -0.168 local terms energy: -51.916709 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -1.164 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -84.446739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.446739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.446739 (E_RNA) where: Base-Base interactions energy: -28.108 where: short stacking energy: -23.453 Base-Backbone interact. energy: -0.365 local terms energy: -55.973656 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -7.742 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: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -97.484214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.484214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.484214 (E_RNA) where: Base-Base interactions energy: -41.513 where: short stacking energy: -21.509 Base-Backbone interact. energy: -0.269 local terms energy: -55.702709 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -9.639 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -238.978490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.978490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.978490 (E_RNA) where: Base-Base interactions energy: -156.723 where: short stacking energy: -75.192 Base-Backbone interact. energy: -0.001 local terms energy: -82.254513 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -228.661990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.661990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.661990 (E_RNA) where: Base-Base interactions energy: -146.107 where: short stacking energy: -73.910 Base-Backbone interact. energy: -0.057 local terms energy: -82.497750 where: bonds (distance) C4'-P energy: -9.915 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -226.681323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.681323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.681323 (E_RNA) where: Base-Base interactions energy: -150.680 where: short stacking energy: -64.351 Base-Backbone interact. energy: 0.766 local terms energy: -76.767579 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -211.631571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.631571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.631571 (E_RNA) where: Base-Base interactions energy: -140.769 where: short stacking energy: -60.026 Base-Backbone interact. energy: -0.094 local terms energy: -70.767985 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -11.115 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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -218.530431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.530431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.530431 (E_RNA) where: Base-Base interactions energy: -139.947 where: short stacking energy: -59.799 Base-Backbone interact. energy: -0.008 local terms energy: -78.575586 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -20.391 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: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -159.189305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.189305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.189305 (E_RNA) where: Base-Base interactions energy: -106.315 where: short stacking energy: -52.190 Base-Backbone interact. energy: -0.344 local terms energy: -52.530318 where: bonds (distance) C4'-P energy: -8.097 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -10.425 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: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -166.275637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.275637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.275637 (E_RNA) where: Base-Base interactions energy: -101.606 where: short stacking energy: -35.456 Base-Backbone interact. energy: -0.406 local terms energy: -64.263427 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -92.529525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.529525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.529525 (E_RNA) where: Base-Base interactions energy: -38.700 where: short stacking energy: -26.414 Base-Backbone interact. energy: -0.615 local terms energy: -53.214236 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -95.479058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.479058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.479058 (E_RNA) where: Base-Base interactions energy: -36.940 where: short stacking energy: -29.465 Base-Backbone interact. energy: -0.545 local terms energy: -57.994733 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -81.430628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.430628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.430628 (E_RNA) where: Base-Base interactions energy: -30.148 where: short stacking energy: -25.522 Base-Backbone interact. energy: -0.042 local terms energy: -51.240839 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -9.280 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -241.913269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.913269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.913269 (E_RNA) where: Base-Base interactions energy: -155.219 where: short stacking energy: -64.094 Base-Backbone interact. energy: -0.203 local terms energy: -86.491626 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -229.598292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.598292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.598292 (E_RNA) where: Base-Base interactions energy: -150.297 where: short stacking energy: -70.051 Base-Backbone interact. energy: -0.001 local terms energy: -79.299655 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -208.699903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.699903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.699903 (E_RNA) where: Base-Base interactions energy: -133.763 where: short stacking energy: -55.333 Base-Backbone interact. energy: -0.092 local terms energy: -74.845348 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -12.388 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: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -221.350053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.350053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.350053 (E_RNA) where: Base-Base interactions energy: -147.437 where: short stacking energy: -60.556 Base-Backbone interact. energy: -0.916 local terms energy: -72.997351 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -203.527868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.527868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.527868 (E_RNA) where: Base-Base interactions energy: -131.852 where: short stacking energy: -56.897 Base-Backbone interact. energy: 0.909 local terms energy: -72.584909 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -9.716 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: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -170.215554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.215554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.215554 (E_RNA) where: Base-Base interactions energy: -102.315 where: short stacking energy: -57.558 Base-Backbone interact. energy: -0.001 local terms energy: -67.899110 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -10.260 flat angles P-C4'-P energy: -12.163 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: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -166.867423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.867423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.867423 (E_RNA) where: Base-Base interactions energy: -110.568 where: short stacking energy: -52.965 Base-Backbone interact. energy: -0.364 local terms energy: -55.935136 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -9.319 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -102.402095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.402095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.402095 (E_RNA) where: Base-Base interactions energy: -37.550 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.144 local terms energy: -64.708004 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -9.068 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: 247 Temperature: 1.300000 Total energy: -81.068950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.068950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.068950 (E_RNA) where: Base-Base interactions energy: -30.620 where: short stacking energy: -26.533 Base-Backbone interact. energy: -0.759 local terms energy: -49.689845 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -10.254 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: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -74.992762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.992762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.992762 (E_RNA) where: Base-Base interactions energy: -25.372 where: short stacking energy: -25.372 Base-Backbone interact. energy: 2.915 local terms energy: -52.535640 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -231.059882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.059882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.059882 (E_RNA) where: Base-Base interactions energy: -156.565 where: short stacking energy: -72.616 Base-Backbone interact. energy: 0.533 local terms energy: -75.027510 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -17.079 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -240.118269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.118269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.118269 (E_RNA) where: Base-Base interactions energy: -153.234 where: short stacking energy: -75.626 Base-Backbone interact. energy: -0.188 local terms energy: -86.696717 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -212.071070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.071070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.071070 (E_RNA) where: Base-Base interactions energy: -138.218 where: short stacking energy: -58.899 Base-Backbone interact. energy: -0.138 local terms energy: -73.715004 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -187.630406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.630406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.630406 (E_RNA) where: Base-Base interactions energy: -120.265 where: short stacking energy: -55.193 Base-Backbone interact. energy: -0.028 local terms energy: -67.336616 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -9.676 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -12.481 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: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -218.542438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.542438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.542438 (E_RNA) where: Base-Base interactions energy: -137.675 where: short stacking energy: -62.307 Base-Backbone interact. energy: -0.070 local terms energy: -80.798152 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -180.551594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.551594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.551594 (E_RNA) where: Base-Base interactions energy: -108.204 where: short stacking energy: -53.142 Base-Backbone interact. energy: -0.242 local terms energy: -72.105405 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -88.570580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.570580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.570580 (E_RNA) where: Base-Base interactions energy: -29.010 where: short stacking energy: -29.010 Base-Backbone interact. energy: -0.221 local terms energy: -59.339766 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -156.307265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.307265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.307265 (E_RNA) where: Base-Base interactions energy: -93.122 where: short stacking energy: -39.445 Base-Backbone interact. energy: 0.447 local terms energy: -63.632402 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -92.652393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.652393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.652393 (E_RNA) where: Base-Base interactions energy: -41.016 where: short stacking energy: -34.455 Base-Backbone interact. energy: 1.536 local terms energy: -53.172402 where: bonds (distance) C4'-P energy: -10.196 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -73.956525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.956525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.956525 (E_RNA) where: Base-Base interactions energy: -22.205 where: short stacking energy: -20.604 Base-Backbone interact. energy: -0.562 local terms energy: -51.189985 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -10.281 flat angles P-C4'-P energy: -10.889 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: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -240.814382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.814382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.814382 (E_RNA) where: Base-Base interactions energy: -151.944 where: short stacking energy: -72.321 Base-Backbone interact. energy: -0.007 local terms energy: -88.863987 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -230.965519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.965519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.965519 (E_RNA) where: Base-Base interactions energy: -144.072 where: short stacking energy: -73.850 Base-Backbone interact. energy: 0.587 local terms energy: -87.480407 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -228.121578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.121578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.121578 (E_RNA) where: Base-Base interactions energy: -142.950 where: short stacking energy: -71.030 Base-Backbone interact. energy: -0.006 local terms energy: -85.165343 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -221.494579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.494579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.494579 (E_RNA) where: Base-Base interactions energy: -141.943 where: short stacking energy: -59.860 Base-Backbone interact. energy: -0.001 local terms energy: -79.550646 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -200.715047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.715047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.715047 (E_RNA) where: Base-Base interactions energy: -128.193 where: short stacking energy: -46.228 Base-Backbone interact. energy: -0.198 local terms energy: -72.323538 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -17.284 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: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -179.482726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.482726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.482726 (E_RNA) where: Base-Base interactions energy: -112.013 where: short stacking energy: -53.022 Base-Backbone interact. energy: -0.579 local terms energy: -66.890840 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -12.006 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: 249 Temperature: 1.200000 Total energy: -88.771422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.771422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.771422 (E_RNA) where: Base-Base interactions energy: -39.180 where: short stacking energy: -25.924 Base-Backbone interact. energy: 0.378 local terms energy: -49.970169 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -105.642632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.642632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.642632 (E_RNA) where: Base-Base interactions energy: -55.579 where: short stacking energy: -36.335 Base-Backbone interact. energy: -0.072 local terms energy: -49.991244 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -165.812227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.812227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.812227 (E_RNA) where: Base-Base interactions energy: -105.245 where: short stacking energy: -41.127 Base-Backbone interact. energy: -0.420 local terms energy: -60.146922 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -78.661601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.661601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.661601 (E_RNA) where: Base-Base interactions energy: -27.171 where: short stacking energy: -22.331 Base-Backbone interact. energy: -0.851 local terms energy: -50.640150 where: bonds (distance) C4'-P energy: -10.573 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: 0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -240.515909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.515909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.515909 (E_RNA) where: Base-Base interactions energy: -155.675 where: short stacking energy: -81.137 Base-Backbone interact. energy: -0.000 local terms energy: -84.841359 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -232.624586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.624586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.624586 (E_RNA) where: Base-Base interactions energy: -154.561 where: short stacking energy: -73.213 Base-Backbone interact. energy: -0.015 local terms energy: -78.049263 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -227.637879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.637879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.637879 (E_RNA) where: Base-Base interactions energy: -142.419 where: short stacking energy: -67.964 Base-Backbone interact. energy: -0.013 local terms energy: -85.205687 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -227.223122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.223122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.223122 (E_RNA) where: Base-Base interactions energy: -145.125 where: short stacking energy: -69.149 Base-Backbone interact. energy: -0.016 local terms energy: -82.081755 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -184.104102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.104102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.104102 (E_RNA) where: Base-Base interactions energy: -114.036 where: short stacking energy: -59.966 Base-Backbone interact. energy: -0.090 local terms energy: -69.978402 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -17.565 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: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -212.034767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.034767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.034767 (E_RNA) where: Base-Base interactions energy: -121.298 where: short stacking energy: -60.098 Base-Backbone interact. energy: -0.724 local terms energy: -90.013114 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -83.050001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.050001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.050001 (E_RNA) where: Base-Base interactions energy: -36.558 where: short stacking energy: -33.703 Base-Backbone interact. energy: 0.052 local terms energy: -46.543564 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: 1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -97.885097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.885097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.885097 (E_RNA) where: Base-Base interactions energy: -37.734 where: short stacking energy: -34.014 Base-Backbone interact. energy: -0.130 local terms energy: -60.020165 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -138.751999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.751999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.751999 (E_RNA) where: Base-Base interactions energy: -89.608 where: short stacking energy: -36.396 Base-Backbone interact. energy: -0.265 local terms energy: -48.878732 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -82.658745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.658745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.658745 (E_RNA) where: Base-Base interactions energy: -34.969 where: short stacking energy: -33.987 Base-Backbone interact. energy: -0.053 local terms energy: -47.636396 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -8.524 flat angles C4'-P-C4' energy: -11.354 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -240.299597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.299597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.299597 (E_RNA) where: Base-Base interactions energy: -154.966 where: short stacking energy: -77.129 Base-Backbone interact. energy: -0.050 local terms energy: -85.282894 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -23.277 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: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -237.806718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.806718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.806718 (E_RNA) where: Base-Base interactions energy: -146.994 where: short stacking energy: -65.884 Base-Backbone interact. energy: -0.082 local terms energy: -90.730256 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -25.266 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: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -227.947256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.947256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.947256 (E_RNA) where: Base-Base interactions energy: -142.572 where: short stacking energy: -63.688 Base-Backbone interact. energy: -0.004 local terms energy: -85.371304 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -21.445 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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -208.649326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.649326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.649326 (E_RNA) where: Base-Base interactions energy: -137.668 where: short stacking energy: -56.945 Base-Backbone interact. energy: -0.016 local terms energy: -70.966103 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -189.230471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.230471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.230471 (E_RNA) where: Base-Base interactions energy: -120.836 where: short stacking energy: -50.756 Base-Backbone interact. energy: -0.723 local terms energy: -67.671313 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -11.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -207.216473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.216473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.216473 (E_RNA) where: Base-Base interactions energy: -134.147 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.020 local terms energy: -73.049777 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -10.914 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -96.589721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.589721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.589721 (E_RNA) where: Base-Base interactions energy: -43.340 where: short stacking energy: -34.109 Base-Backbone interact. energy: -0.904 local terms energy: -52.345901 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -7.539 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: 251 Temperature: 1.250000 Total energy: -82.450883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.450883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.450883 (E_RNA) where: Base-Base interactions energy: -38.284 where: short stacking energy: -25.275 Base-Backbone interact. energy: 0.052 local terms energy: -44.218452 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -91.033628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.033628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.033628 (E_RNA) where: Base-Base interactions energy: -28.294 where: short stacking energy: -28.294 Base-Backbone interact. energy: -0.096 local terms energy: -62.643621 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -2.977 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: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -92.923494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.923494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.923494 (E_RNA) where: Base-Base interactions energy: -40.965 where: short stacking energy: -38.554 Base-Backbone interact. energy: -0.514 local terms energy: -51.444696 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -5.320 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: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -236.252174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.252174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.252174 (E_RNA) where: Base-Base interactions energy: -157.224 where: short stacking energy: -80.979 Base-Backbone interact. energy: -0.001 local terms energy: -79.027083 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -248.462970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.462970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.462970 (E_RNA) where: Base-Base interactions energy: -164.813 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.035 local terms energy: -83.614842 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -20.604 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -226.057896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.057896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.057896 (E_RNA) where: Base-Base interactions energy: -140.540 where: short stacking energy: -65.448 Base-Backbone interact. energy: -0.178 local terms energy: -85.339914 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -221.793038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.793038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.793038 (E_RNA) where: Base-Base interactions energy: -143.000 where: short stacking energy: -65.962 Base-Backbone interact. energy: 0.003 local terms energy: -78.796506 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -188.596554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.596554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.596554 (E_RNA) where: Base-Base interactions energy: -118.482 where: short stacking energy: -54.776 Base-Backbone interact. energy: 0.226 local terms energy: -70.340923 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -13.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -164.842138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.842138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.842138 (E_RNA) where: Base-Base interactions energy: -107.450 where: short stacking energy: -38.702 Base-Backbone interact. energy: -0.999 local terms energy: -56.393118 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -9.402 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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -94.192982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.192982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.192982 (E_RNA) where: Base-Base interactions energy: -43.496 where: short stacking energy: -29.795 Base-Backbone interact. energy: -0.187 local terms energy: -50.510425 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -5.261 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -98.252576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.252576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.252576 (E_RNA) where: Base-Base interactions energy: -51.144 where: short stacking energy: -25.325 Base-Backbone interact. energy: 1.357 local terms energy: -48.465015 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -8.981 flat angles P-C4'-P energy: -10.016 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: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -89.891057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.891057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.891057 (E_RNA) where: Base-Base interactions energy: -37.947 where: short stacking energy: -32.721 Base-Backbone interact. energy: -0.218 local terms energy: -51.725425 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -86.376441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.376441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.376441 (E_RNA) where: Base-Base interactions energy: -28.213 where: short stacking energy: -27.164 Base-Backbone interact. energy: -0.201 local terms energy: -57.962361 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -6.459 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: 253 Temperature: 0.900000 Total energy: -241.720199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.720199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.720199 (E_RNA) where: Base-Base interactions energy: -150.068 where: short stacking energy: -74.478 Base-Backbone interact. energy: -0.000 local terms energy: -91.652193 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -228.188040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.188040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.188040 (E_RNA) where: Base-Base interactions energy: -146.860 where: short stacking energy: -62.772 Base-Backbone interact. energy: -0.193 local terms energy: -81.134957 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -18.293 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: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -223.664880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.664880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.664880 (E_RNA) where: Base-Base interactions energy: -140.988 where: short stacking energy: -62.927 Base-Backbone interact. energy: -0.005 local terms energy: -82.672314 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -218.256127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.256127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.256127 (E_RNA) where: Base-Base interactions energy: -140.157 where: short stacking energy: -64.872 Base-Backbone interact. energy: -0.583 local terms energy: -77.515700 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -20.467 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -192.865929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.865929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.865929 (E_RNA) where: Base-Base interactions energy: -119.642 where: short stacking energy: -55.669 Base-Backbone interact. energy: -0.140 local terms energy: -73.084541 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -101.623777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.623777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.623777 (E_RNA) where: Base-Base interactions energy: -39.096 where: short stacking energy: -39.096 Base-Backbone interact. energy: 1.769 local terms energy: -64.296715 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -9.192 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: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -159.458384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.458384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.458384 (E_RNA) where: Base-Base interactions energy: -103.437 where: short stacking energy: -45.227 Base-Backbone interact. energy: -0.063 local terms energy: -55.958367 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -89.057470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.057470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.057470 (E_RNA) where: Base-Base interactions energy: -30.965 where: short stacking energy: -26.156 Base-Backbone interact. energy: -0.316 local terms energy: -57.777250 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -84.999646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.999646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.999646 (E_RNA) where: Base-Base interactions energy: -34.336 where: short stacking energy: -30.362 Base-Backbone interact. energy: -1.266 local terms energy: -49.398318 where: bonds (distance) C4'-P energy: -10.814 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -3.683 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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -79.552423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.552423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.552423 (E_RNA) where: Base-Base interactions energy: -30.009 where: short stacking energy: -23.391 Base-Backbone interact. energy: -0.435 local terms energy: -49.108157 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: 1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -240.026157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.026157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.026157 (E_RNA) where: Base-Base interactions energy: -153.397 where: short stacking energy: -73.156 Base-Backbone interact. energy: -0.032 local terms energy: -86.597569 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -25.609 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: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -240.013602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.013602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.013602 (E_RNA) where: Base-Base interactions energy: -153.925 where: short stacking energy: -77.292 Base-Backbone interact. energy: -0.000 local terms energy: -86.088493 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -224.341487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.341487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.341487 (E_RNA) where: Base-Base interactions energy: -142.605 where: short stacking energy: -66.078 Base-Backbone interact. energy: -0.081 local terms energy: -81.655618 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -228.440435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.440435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.440435 (E_RNA) where: Base-Base interactions energy: -148.265 where: short stacking energy: -71.799 Base-Backbone interact. energy: -0.017 local terms energy: -80.158510 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -191.046771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.046771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.046771 (E_RNA) where: Base-Base interactions energy: -112.090 where: short stacking energy: -52.425 Base-Backbone interact. energy: 0.144 local terms energy: -79.099932 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -97.737453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.737453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.737453 (E_RNA) where: Base-Base interactions energy: -29.983 where: short stacking energy: -19.237 Base-Backbone interact. energy: -0.893 local terms energy: -66.861564 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -159.525267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.525267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.525267 (E_RNA) where: Base-Base interactions energy: -93.604 where: short stacking energy: -47.843 Base-Backbone interact. energy: -0.093 local terms energy: -65.827974 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -9.826 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: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -88.038358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.038358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.038358 (E_RNA) where: Base-Base interactions energy: -30.775 where: short stacking energy: -25.855 Base-Backbone interact. energy: -0.009 local terms energy: -57.254177 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -84.891401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.891401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.891401 (E_RNA) where: Base-Base interactions energy: -23.813 where: short stacking energy: -21.056 Base-Backbone interact. energy: 0.319 local terms energy: -61.396973 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -8.350 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: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -78.231977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.231977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.231977 (E_RNA) where: Base-Base interactions energy: -19.721 where: short stacking energy: -18.148 Base-Backbone interact. energy: -0.151 local terms energy: -58.360194 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -9.456 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: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -244.081279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.081279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.081279 (E_RNA) where: Base-Base interactions energy: -161.188 where: short stacking energy: -68.844 Base-Backbone interact. energy: -0.092 local terms energy: -82.801654 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -237.562315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.562315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.562315 (E_RNA) where: Base-Base interactions energy: -155.537 where: short stacking energy: -78.056 Base-Backbone interact. energy: -0.002 local terms energy: -82.023285 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -217.690075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.690075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.690075 (E_RNA) where: Base-Base interactions energy: -136.212 where: short stacking energy: -65.272 Base-Backbone interact. energy: -0.094 local terms energy: -81.384172 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -209.485710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.485710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.485710 (E_RNA) where: Base-Base interactions energy: -139.790 where: short stacking energy: -65.769 Base-Backbone interact. energy: -0.122 local terms energy: -69.573416 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -8.931 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: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -223.670655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.670655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.670655 (E_RNA) where: Base-Base interactions energy: -145.976 where: short stacking energy: -67.759 Base-Backbone interact. energy: -0.016 local terms energy: -77.677944 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -180.108879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.108879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.108879 (E_RNA) where: Base-Base interactions energy: -102.815 where: short stacking energy: -46.266 Base-Backbone interact. energy: -0.099 local terms energy: -77.195106 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -89.373412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.373412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.373412 (E_RNA) where: Base-Base interactions energy: -34.994 where: short stacking energy: -34.994 Base-Backbone interact. energy: -1.081 local terms energy: -53.297645 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -3.373 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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -89.137770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.137770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.137770 (E_RNA) where: Base-Base interactions energy: -40.090 where: short stacking energy: -33.580 Base-Backbone interact. energy: -0.179 local terms energy: -48.868801 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -9.111 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -2.934 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: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -91.137084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.137084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.137084 (E_RNA) where: Base-Base interactions energy: -36.199 where: short stacking energy: -31.844 Base-Backbone interact. energy: -0.151 local terms energy: -54.787276 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -81.366798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.366798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.366798 (E_RNA) where: Base-Base interactions energy: -35.042 where: short stacking energy: -17.871 Base-Backbone interact. energy: 0.002 local terms energy: -46.327199 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -12.475 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: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -234.847888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.847888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.847888 (E_RNA) where: Base-Base interactions energy: -149.411 where: short stacking energy: -72.416 Base-Backbone interact. energy: -0.088 local terms energy: -85.348717 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -235.413653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.413653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.413653 (E_RNA) where: Base-Base interactions energy: -151.008 where: short stacking energy: -66.058 Base-Backbone interact. energy: -0.177 local terms energy: -84.228242 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -216.351617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.351617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.351617 (E_RNA) where: Base-Base interactions energy: -143.703 where: short stacking energy: -57.671 Base-Backbone interact. energy: -0.267 local terms energy: -72.382093 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -16.542 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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -215.669179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.669179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.669179 (E_RNA) where: Base-Base interactions energy: -132.659 where: short stacking energy: -56.858 Base-Backbone interact. energy: -0.007 local terms energy: -83.003236 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -209.692717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.692717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.692717 (E_RNA) where: Base-Base interactions energy: -139.228 where: short stacking energy: -67.250 Base-Backbone interact. energy: -0.068 local terms energy: -70.396627 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -177.005385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.005385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.005385 (E_RNA) where: Base-Base interactions energy: -112.558 where: short stacking energy: -49.193 Base-Backbone interact. energy: -0.357 local terms energy: -64.090097 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -12.531 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: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -93.888617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.888617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.888617 (E_RNA) where: Base-Base interactions energy: -41.261 where: short stacking energy: -25.991 Base-Backbone interact. energy: -0.154 local terms energy: -52.473197 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -3.479 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: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -88.393039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.393039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.393039 (E_RNA) where: Base-Base interactions energy: -34.320 where: short stacking energy: -28.095 Base-Backbone interact. energy: 0.102 local terms energy: -54.174992 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -92.384976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.384976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.384976 (E_RNA) where: Base-Base interactions energy: -37.440 where: short stacking energy: -29.275 Base-Backbone interact. energy: -0.970 local terms energy: -53.974663 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -5.672 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: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -74.734584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.734584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.734584 (E_RNA) where: Base-Base interactions energy: -27.362 where: short stacking energy: -27.362 Base-Backbone interact. energy: -0.170 local terms energy: -47.202672 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -10.184 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -237.116599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.116599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.116599 (E_RNA) where: Base-Base interactions energy: -154.064 where: short stacking energy: -68.317 Base-Backbone interact. energy: -0.088 local terms energy: -82.965321 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -223.121032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.121032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.121032 (E_RNA) where: Base-Base interactions energy: -138.081 where: short stacking energy: -65.396 Base-Backbone interact. energy: -0.707 local terms energy: -84.333227 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -232.522082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.522082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.522082 (E_RNA) where: Base-Base interactions energy: -155.007 where: short stacking energy: -62.090 Base-Backbone interact. energy: 0.024 local terms energy: -77.538438 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -19.183 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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -221.851450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.851450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.851450 (E_RNA) where: Base-Base interactions energy: -142.751 where: short stacking energy: -59.395 Base-Backbone interact. energy: -0.023 local terms energy: -79.077579 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -22.268 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -207.426406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.426406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.426406 (E_RNA) where: Base-Base interactions energy: -133.211 where: short stacking energy: -59.846 Base-Backbone interact. energy: -0.749 local terms energy: -73.465696 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -19.159 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -87.666070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.666070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.666070 (E_RNA) where: Base-Base interactions energy: -37.156 where: short stacking energy: -33.608 Base-Backbone interact. energy: -0.280 local terms energy: -50.230630 where: bonds (distance) C4'-P energy: -9.584 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -169.009705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.009705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.009705 (E_RNA) where: Base-Base interactions energy: -99.913 where: short stacking energy: -39.686 Base-Backbone interact. energy: 0.023 local terms energy: -69.119686 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -9.666 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: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -86.343469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.343469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.343469 (E_RNA) where: Base-Base interactions energy: -32.953 where: short stacking energy: -27.483 Base-Backbone interact. energy: -0.304 local terms energy: -53.085791 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -4.569 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -84.390934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.390934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.390934 (E_RNA) where: Base-Base interactions energy: -38.428 where: short stacking energy: -33.115 Base-Backbone interact. energy: -0.023 local terms energy: -45.940254 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -75.239308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.239308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.239308 (E_RNA) where: Base-Base interactions energy: -26.779 where: short stacking energy: -26.705 Base-Backbone interact. energy: -0.130 local terms energy: -48.330853 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -8.751 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -227.118612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.118612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.118612 (E_RNA) where: Base-Base interactions energy: -148.309 where: short stacking energy: -68.397 Base-Backbone interact. energy: -0.069 local terms energy: -78.740922 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -229.513995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.513995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.513995 (E_RNA) where: Base-Base interactions energy: -147.754 where: short stacking energy: -63.481 Base-Backbone interact. energy: -0.020 local terms energy: -81.740696 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -233.482208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.482208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.482208 (E_RNA) where: Base-Base interactions energy: -150.433 where: short stacking energy: -70.781 Base-Backbone interact. energy: -0.004 local terms energy: -83.044868 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -229.681428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.681428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.681428 (E_RNA) where: Base-Base interactions energy: -147.714 where: short stacking energy: -58.796 Base-Backbone interact. energy: -0.187 local terms energy: -81.780209 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -16.663 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: 258 Temperature: 1.100000 Total energy: -220.801364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.801364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.801364 (E_RNA) where: Base-Base interactions energy: -143.763 where: short stacking energy: -66.454 Base-Backbone interact. energy: -0.006 local terms energy: -77.032456 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -21.934 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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -101.202529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.202529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.202529 (E_RNA) where: Base-Base interactions energy: -37.307 where: short stacking energy: -28.089 Base-Backbone interact. energy: -0.181 local terms energy: -63.714504 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -10.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -160.075121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.075121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.075121 (E_RNA) where: Base-Base interactions energy: -95.286 where: short stacking energy: -50.058 Base-Backbone interact. energy: -0.119 local terms energy: -64.670409 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -10.707 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -88.553948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.553948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.553948 (E_RNA) where: Base-Base interactions energy: -28.935 where: short stacking energy: -19.500 Base-Backbone interact. energy: -0.144 local terms energy: -59.474967 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: -4.369 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: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -85.180545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.180545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.180545 (E_RNA) where: Base-Base interactions energy: -31.731 where: short stacking energy: -24.383 Base-Backbone interact. energy: -0.297 local terms energy: -53.152571 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: 2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -81.305398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.305398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.305398 (E_RNA) where: Base-Base interactions energy: -27.304 where: short stacking energy: -27.304 Base-Backbone interact. energy: -0.125 local terms energy: -53.876558 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -6.380 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: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -226.912081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.912081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.912081 (E_RNA) where: Base-Base interactions energy: -145.231 where: short stacking energy: -65.602 Base-Backbone interact. energy: -0.003 local terms energy: -81.677931 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -233.041873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.041873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.041873 (E_RNA) where: Base-Base interactions energy: -146.734 where: short stacking energy: -64.900 Base-Backbone interact. energy: -0.094 local terms energy: -86.213728 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -224.533511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.533511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.533511 (E_RNA) where: Base-Base interactions energy: -144.882 where: short stacking energy: -72.431 Base-Backbone interact. energy: 2.123 local terms energy: -81.774922 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -206.305665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.305665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.305665 (E_RNA) where: Base-Base interactions energy: -130.293 where: short stacking energy: -55.781 Base-Backbone interact. energy: -0.129 local terms energy: -75.884060 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -9.400 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: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -209.966926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.966926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.966926 (E_RNA) where: Base-Base interactions energy: -132.642 where: short stacking energy: -66.502 Base-Backbone interact. energy: -0.090 local terms energy: -77.235149 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -176.735310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.735310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.735310 (E_RNA) where: Base-Base interactions energy: -110.522 where: short stacking energy: -52.830 Base-Backbone interact. energy: -0.583 local terms energy: -65.629836 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -12.891 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: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -90.290794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.290794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.290794 (E_RNA) where: Base-Base interactions energy: -28.476 where: short stacking energy: -28.343 Base-Backbone interact. energy: -0.125 local terms energy: -61.689792 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -82.423387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.423387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.423387 (E_RNA) where: Base-Base interactions energy: -28.024 where: short stacking energy: -23.360 Base-Backbone interact. energy: -0.392 local terms energy: -54.007318 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: 0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -103.622661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.622661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.622661 (E_RNA) where: Base-Base interactions energy: -47.709 where: short stacking energy: -33.948 Base-Backbone interact. energy: 0.631 local terms energy: -56.544624 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -12.408 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: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -85.997190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.997190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.997190 (E_RNA) where: Base-Base interactions energy: -33.544 where: short stacking energy: -32.584 Base-Backbone interact. energy: -0.296 local terms energy: -52.156667 where: bonds (distance) C4'-P energy: -5.684 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -234.587393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.587393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.587393 (E_RNA) where: Base-Base interactions energy: -154.360 where: short stacking energy: -75.054 Base-Backbone interact. energy: -0.081 local terms energy: -80.145628 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -235.052991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.052991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.052991 (E_RNA) where: Base-Base interactions energy: -152.564 where: short stacking energy: -68.518 Base-Backbone interact. energy: -0.486 local terms energy: -82.002553 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -23.497 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -225.022051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.022051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.022051 (E_RNA) where: Base-Base interactions energy: -141.690 where: short stacking energy: -64.185 Base-Backbone interact. energy: -0.380 local terms energy: -82.951943 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -206.904721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.904721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.904721 (E_RNA) where: Base-Base interactions energy: -135.388 where: short stacking energy: -59.052 Base-Backbone interact. energy: -0.065 local terms energy: -71.452182 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -175.052711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.052711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.052711 (E_RNA) where: Base-Base interactions energy: -101.690 where: short stacking energy: -56.563 Base-Backbone interact. energy: -0.002 local terms energy: -73.360684 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -158.275092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.275092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.275092 (E_RNA) where: Base-Base interactions energy: -95.352 where: short stacking energy: -42.701 Base-Backbone interact. energy: -0.077 local terms energy: -62.846622 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -10.453 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -86.590231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.590231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.590231 (E_RNA) where: Base-Base interactions energy: -28.905 where: short stacking energy: -23.491 Base-Backbone interact. energy: -0.076 local terms energy: -57.609468 where: bonds (distance) C4'-P energy: -10.805 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -84.948635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.948635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.948635 (E_RNA) where: Base-Base interactions energy: -26.465 where: short stacking energy: -26.137 Base-Backbone interact. energy: -0.068 local terms energy: -58.415094 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -2.306 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: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -97.417253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.417253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.417253 (E_RNA) where: Base-Base interactions energy: -37.169 where: short stacking energy: -28.167 Base-Backbone interact. energy: -0.055 local terms energy: -60.192699 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -88.635088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.635088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.635088 (E_RNA) where: Base-Base interactions energy: -40.664 where: short stacking energy: -13.976 Base-Backbone interact. energy: -0.610 local terms energy: -47.361562 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -231.064764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.064764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.064764 (E_RNA) where: Base-Base interactions energy: -147.814 where: short stacking energy: -71.203 Base-Backbone interact. energy: -0.068 local terms energy: -83.182425 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -216.752947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.752947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.752947 (E_RNA) where: Base-Base interactions energy: -145.321 where: short stacking energy: -61.555 Base-Backbone interact. energy: -0.074 local terms energy: -71.357997 where: bonds (distance) C4'-P energy: -9.654 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -223.695843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.695843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.695843 (E_RNA) where: Base-Base interactions energy: -145.521 where: short stacking energy: -64.883 Base-Backbone interact. energy: -0.010 local terms energy: -78.164886 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -21.014 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -214.770060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.770060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.770060 (E_RNA) where: Base-Base interactions energy: -139.682 where: short stacking energy: -59.945 Base-Backbone interact. energy: -0.153 local terms energy: -74.935124 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -11.039 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -188.394961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.394961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.394961 (E_RNA) where: Base-Base interactions energy: -122.734 where: short stacking energy: -63.081 Base-Backbone interact. energy: -0.273 local terms energy: -65.387694 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -161.080005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.080005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.080005 (E_RNA) where: Base-Base interactions energy: -95.191 where: short stacking energy: -41.374 Base-Backbone interact. energy: -0.297 local terms energy: -65.591453 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -92.565148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.565148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.565148 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -27.701 Base-Backbone interact. energy: -0.312 local terms energy: -52.991033 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -9.490 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: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -84.598916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.598916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.598916 (E_RNA) where: Base-Base interactions energy: -33.775 where: short stacking energy: -29.010 Base-Backbone interact. energy: -0.152 local terms energy: -50.671903 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -86.124947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.124947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.124947 (E_RNA) where: Base-Base interactions energy: -30.653 where: short stacking energy: -23.815 Base-Backbone interact. energy: -0.120 local terms energy: -55.352027 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -73.007580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.007580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.007580 (E_RNA) where: Base-Base interactions energy: -27.027 where: short stacking energy: -21.708 Base-Backbone interact. energy: -0.746 local terms energy: -45.235201 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -10.099 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -1.175 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: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -218.236855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.236855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.236855 (E_RNA) where: Base-Base interactions energy: -140.050 where: short stacking energy: -65.288 Base-Backbone interact. energy: -0.024 local terms energy: -78.162810 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -12.082 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: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -222.790676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.790676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.790676 (E_RNA) where: Base-Base interactions energy: -141.149 where: short stacking energy: -66.157 Base-Backbone interact. energy: -0.055 local terms energy: -81.586880 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -216.087407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.087407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.087407 (E_RNA) where: Base-Base interactions energy: -137.977 where: short stacking energy: -70.988 Base-Backbone interact. energy: -0.468 local terms energy: -77.642120 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -17.496 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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -206.658217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.658217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.658217 (E_RNA) where: Base-Base interactions energy: -129.246 where: short stacking energy: -57.770 Base-Backbone interact. energy: -0.101 local terms energy: -77.310694 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -186.058051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.058051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.058051 (E_RNA) where: Base-Base interactions energy: -116.310 where: short stacking energy: -48.929 Base-Backbone interact. energy: -0.104 local terms energy: -69.643215 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -193.577829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.577829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.577829 (E_RNA) where: Base-Base interactions energy: -119.420 where: short stacking energy: -57.177 Base-Backbone interact. energy: -0.190 local terms energy: -73.968041 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -90.910512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.910512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.910512 (E_RNA) where: Base-Base interactions energy: -32.540 where: short stacking energy: -28.926 Base-Backbone interact. energy: 0.152 local terms energy: -58.522869 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -9.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -82.600155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.600155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.600155 (E_RNA) where: Base-Base interactions energy: -29.933 where: short stacking energy: -29.933 Base-Backbone interact. energy: -0.164 local terms energy: -52.503911 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -82.663561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.663561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.663561 (E_RNA) where: Base-Base interactions energy: -30.709 where: short stacking energy: -29.627 Base-Backbone interact. energy: -0.260 local terms energy: -51.694833 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -86.440859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.440859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.440859 (E_RNA) where: Base-Base interactions energy: -29.491 where: short stacking energy: -29.331 Base-Backbone interact. energy: -0.148 local terms energy: -56.801537 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -228.090512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.090512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.090512 (E_RNA) where: Base-Base interactions energy: -155.097 where: short stacking energy: -75.040 Base-Backbone interact. energy: 1.882 local terms energy: -74.875582 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -19.498 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -223.541135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.541135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.541135 (E_RNA) where: Base-Base interactions energy: -140.369 where: short stacking energy: -67.725 Base-Backbone interact. energy: -0.261 local terms energy: -82.910456 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -226.976021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.976021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.976021 (E_RNA) where: Base-Base interactions energy: -142.363 where: short stacking energy: -65.173 Base-Backbone interact. energy: -0.117 local terms energy: -84.496183 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -209.760492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.760492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.760492 (E_RNA) where: Base-Base interactions energy: -138.700 where: short stacking energy: -63.681 Base-Backbone interact. energy: -0.023 local terms energy: -71.037716 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -10.625 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: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -185.032944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.032944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.032944 (E_RNA) where: Base-Base interactions energy: -115.276 where: short stacking energy: -52.338 Base-Backbone interact. energy: -0.844 local terms energy: -68.912798 where: bonds (distance) C4'-P energy: -9.206 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -17.821 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: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -192.643655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.643655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.643655 (E_RNA) where: Base-Base interactions energy: -119.092 where: short stacking energy: -53.700 Base-Backbone interact. energy: -0.118 local terms energy: -73.434065 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -96.779248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.779248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.779248 (E_RNA) where: Base-Base interactions energy: -41.173 where: short stacking energy: -40.842 Base-Backbone interact. energy: -0.141 local terms energy: -55.465355 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -6.538 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -93.259138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.259138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.259138 (E_RNA) where: Base-Base interactions energy: -37.050 where: short stacking energy: -30.647 Base-Backbone interact. energy: -0.127 local terms energy: -56.082022 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -9.255 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: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -98.720754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.720754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.720754 (E_RNA) where: Base-Base interactions energy: -42.136 where: short stacking energy: -29.310 Base-Backbone interact. energy: -0.112 local terms energy: -56.473141 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -6.090 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: 263 Temperature: 1.350000 Total energy: -75.787539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.787539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.787539 (E_RNA) where: Base-Base interactions energy: -30.828 where: short stacking energy: -23.674 Base-Backbone interact. energy: -0.112 local terms energy: -44.847068 where: bonds (distance) C4'-P energy: -10.681 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -3.380 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: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -235.947372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.947372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.947372 (E_RNA) where: Base-Base interactions energy: -148.602 where: short stacking energy: -65.654 Base-Backbone interact. energy: -0.153 local terms energy: -87.192330 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -218.131683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.131683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.131683 (E_RNA) where: Base-Base interactions energy: -138.014 where: short stacking energy: -65.924 Base-Backbone interact. energy: -0.005 local terms energy: -80.112379 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -14.677 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: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -223.205382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.205382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.205382 (E_RNA) where: Base-Base interactions energy: -141.775 where: short stacking energy: -61.641 Base-Backbone interact. energy: -0.085 local terms energy: -81.345453 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -219.384751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.384751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.384751 (E_RNA) where: Base-Base interactions energy: -137.391 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.056 local terms energy: -81.937501 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -207.212161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.212161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.212161 (E_RNA) where: Base-Base interactions energy: -130.532 where: short stacking energy: -59.209 Base-Backbone interact. energy: 1.475 local terms energy: -78.155135 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -171.268074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.268074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.268074 (E_RNA) where: Base-Base interactions energy: -98.620 where: short stacking energy: -48.737 Base-Backbone interact. energy: -0.071 local terms energy: -72.577469 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -94.519088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.519088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.519088 (E_RNA) where: Base-Base interactions energy: -30.599 where: short stacking energy: -25.622 Base-Backbone interact. energy: -0.308 local terms energy: -63.612530 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -77.628759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.628759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.628759 (E_RNA) where: Base-Base interactions energy: -28.271 where: short stacking energy: -23.441 Base-Backbone interact. energy: -0.365 local terms energy: -48.992889 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: 1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -84.955821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.955821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.955821 (E_RNA) where: Base-Base interactions energy: -33.420 where: short stacking energy: -32.332 Base-Backbone interact. energy: -0.016 local terms energy: -51.519726 where: bonds (distance) C4'-P energy: -7.507 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -77.295700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.295700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.295700 (E_RNA) where: Base-Base interactions energy: -25.621 where: short stacking energy: -17.802 Base-Backbone interact. energy: -1.652 local terms energy: -50.022205 where: bonds (distance) C4'-P energy: -7.220 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -7.472 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -5.658 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: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -234.270335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.270335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.270335 (E_RNA) where: Base-Base interactions energy: -151.749 where: short stacking energy: -64.074 Base-Backbone interact. energy: -0.042 local terms energy: -82.479773 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -233.099384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.099384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.099384 (E_RNA) where: Base-Base interactions energy: -148.628 where: short stacking energy: -69.602 Base-Backbone interact. energy: -0.050 local terms energy: -84.422003 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -23.728 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: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -223.686577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.686577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.686577 (E_RNA) where: Base-Base interactions energy: -148.402 where: short stacking energy: -67.125 Base-Backbone interact. energy: -0.016 local terms energy: -75.269344 where: bonds (distance) C4'-P energy: -10.263 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -229.250454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.250454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.250454 (E_RNA) where: Base-Base interactions energy: -152.690 where: short stacking energy: -71.801 Base-Backbone interact. energy: -0.055 local terms energy: -76.505714 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -188.112752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.112752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.112752 (E_RNA) where: Base-Base interactions energy: -118.014 where: short stacking energy: -60.713 Base-Backbone interact. energy: -0.427 local terms energy: -69.671775 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -187.390527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.390527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.390527 (E_RNA) where: Base-Base interactions energy: -116.708 where: short stacking energy: -54.312 Base-Backbone interact. energy: 0.455 local terms energy: -71.137436 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -95.862597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.862597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.862597 (E_RNA) where: Base-Base interactions energy: -42.005 where: short stacking energy: -41.477 Base-Backbone interact. energy: 1.084 local terms energy: -54.941837 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -2.971 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -86.550565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.550565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.550565 (E_RNA) where: Base-Base interactions energy: -39.047 where: short stacking energy: -34.167 Base-Backbone interact. energy: -0.212 local terms energy: -47.291237 where: bonds (distance) C4'-P energy: -9.132 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -4.194 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -83.278844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.278844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.278844 (E_RNA) where: Base-Base interactions energy: -28.335 where: short stacking energy: -27.279 Base-Backbone interact. energy: -0.394 local terms energy: -54.549549 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -82.332858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.332858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.332858 (E_RNA) where: Base-Base interactions energy: -30.491 where: short stacking energy: -30.491 Base-Backbone interact. energy: -0.179 local terms energy: -51.663033 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -7.756 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: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -231.524070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.524070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.524070 (E_RNA) where: Base-Base interactions energy: -158.288 where: short stacking energy: -75.081 Base-Backbone interact. energy: -0.199 local terms energy: -73.037864 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -8.535 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -212.265052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.265052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.265052 (E_RNA) where: Base-Base interactions energy: -136.801 where: short stacking energy: -61.126 Base-Backbone interact. energy: -0.201 local terms energy: -75.263776 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -224.553302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.553302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.553302 (E_RNA) where: Base-Base interactions energy: -144.159 where: short stacking energy: -73.459 Base-Backbone interact. energy: -0.003 local terms energy: -80.391746 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -209.466173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.466173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.466173 (E_RNA) where: Base-Base interactions energy: -128.489 where: short stacking energy: -70.072 Base-Backbone interact. energy: -0.019 local terms energy: -80.959081 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -193.150734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.150734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.150734 (E_RNA) where: Base-Base interactions energy: -117.579 where: short stacking energy: -52.543 Base-Backbone interact. energy: 0.056 local terms energy: -75.627753 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -10.371 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -19.123 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: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -190.175672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.175672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.175672 (E_RNA) where: Base-Base interactions energy: -124.196 where: short stacking energy: -56.213 Base-Backbone interact. energy: -0.172 local terms energy: -65.808052 where: bonds (distance) C4'-P energy: -6.279 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -92.160835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.160835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.160835 (E_RNA) where: Base-Base interactions energy: -33.325 where: short stacking energy: -32.384 Base-Backbone interact. energy: -0.110 local terms energy: -58.725851 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -8.719 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: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -88.201492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.201492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.201492 (E_RNA) where: Base-Base interactions energy: -36.577 where: short stacking energy: -25.229 Base-Backbone interact. energy: 0.011 local terms energy: -51.635547 where: bonds (distance) C4'-P energy: -10.088 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -0.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -90.207026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.207026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.207026 (E_RNA) where: Base-Base interactions energy: -40.559 where: short stacking energy: -31.526 Base-Backbone interact. energy: 1.649 local terms energy: -51.297592 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -82.442941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.442941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.442941 (E_RNA) where: Base-Base interactions energy: -25.902 where: short stacking energy: -20.670 Base-Backbone interact. energy: -1.245 local terms energy: -55.296347 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -226.408292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.408292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.408292 (E_RNA) where: Base-Base interactions energy: -143.310 where: short stacking energy: -65.425 Base-Backbone interact. energy: -0.168 local terms energy: -82.930548 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -237.550181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.550181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.550181 (E_RNA) where: Base-Base interactions energy: -155.830 where: short stacking energy: -72.528 Base-Backbone interact. energy: -0.017 local terms energy: -81.703141 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -21.716 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: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -216.677646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.677646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.677646 (E_RNA) where: Base-Base interactions energy: -138.905 where: short stacking energy: -70.829 Base-Backbone interact. energy: -0.001 local terms energy: -77.771265 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -181.598686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.598686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.598686 (E_RNA) where: Base-Base interactions energy: -109.311 where: short stacking energy: -57.202 Base-Backbone interact. energy: 1.260 local terms energy: -73.547118 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -8.668 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -181.192132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.192132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.192132 (E_RNA) where: Base-Base interactions energy: -115.949 where: short stacking energy: -64.782 Base-Backbone interact. energy: -0.084 local terms energy: -65.159051 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -196.750765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.750765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.750765 (E_RNA) where: Base-Base interactions energy: -125.828 where: short stacking energy: -64.025 Base-Backbone interact. energy: -0.050 local terms energy: -70.872648 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -93.764012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.764012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.764012 (E_RNA) where: Base-Base interactions energy: -33.130 where: short stacking energy: -21.113 Base-Backbone interact. energy: -0.330 local terms energy: -60.303676 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -90.526615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.526615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.526615 (E_RNA) where: Base-Base interactions energy: -36.179 where: short stacking energy: -35.142 Base-Backbone interact. energy: -0.085 local terms energy: -54.261936 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -9.910 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -87.180757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.180757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.180757 (E_RNA) where: Base-Base interactions energy: -33.427 where: short stacking energy: -27.334 Base-Backbone interact. energy: -0.458 local terms energy: -53.296470 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -1.875 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: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -83.200901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.200901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.200901 (E_RNA) where: Base-Base interactions energy: -26.609 where: short stacking energy: -26.609 Base-Backbone interact. energy: -0.672 local terms energy: -55.919273 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -230.087864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.087864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.087864 (E_RNA) where: Base-Base interactions energy: -142.018 where: short stacking energy: -69.994 Base-Backbone interact. energy: -0.007 local terms energy: -88.062058 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -228.450698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.450698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.450698 (E_RNA) where: Base-Base interactions energy: -149.376 where: short stacking energy: -72.395 Base-Backbone interact. energy: -0.640 local terms energy: -78.434798 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -224.060750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.060750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.060750 (E_RNA) where: Base-Base interactions energy: -141.960 where: short stacking energy: -70.283 Base-Backbone interact. energy: -0.089 local terms energy: -82.011556 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -191.888345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.888345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.888345 (E_RNA) where: Base-Base interactions energy: -121.664 where: short stacking energy: -55.021 Base-Backbone interact. energy: -0.422 local terms energy: -69.802422 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -12.260 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -212.092617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.092617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.092617 (E_RNA) where: Base-Base interactions energy: -131.380 where: short stacking energy: -61.781 Base-Backbone interact. energy: -0.032 local terms energy: -80.680815 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -180.836312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.836312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.836312 (E_RNA) where: Base-Base interactions energy: -116.330 where: short stacking energy: -57.355 Base-Backbone interact. energy: -0.119 local terms energy: -64.386997 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -7.684 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: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -102.065696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.065696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.065696 (E_RNA) where: Base-Base interactions energy: -42.181 where: short stacking energy: -39.610 Base-Backbone interact. energy: -0.747 local terms energy: -59.137383 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -11.929 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: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -84.361168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.361168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.361168 (E_RNA) where: Base-Base interactions energy: -34.964 where: short stacking energy: -34.590 Base-Backbone interact. energy: -0.028 local terms energy: -49.369165 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -4.681 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -80.548585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.548585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.548585 (E_RNA) where: Base-Base interactions energy: -18.084 where: short stacking energy: -13.958 Base-Backbone interact. energy: 1.130 local terms energy: -63.594524 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -87.588422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.588422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.588422 (E_RNA) where: Base-Base interactions energy: -39.664 where: short stacking energy: -28.606 Base-Backbone interact. energy: -0.114 local terms energy: -47.810166 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: 0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -240.145363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.145363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.145363 (E_RNA) where: Base-Base interactions energy: -147.811 where: short stacking energy: -74.521 Base-Backbone interact. energy: 0.207 local terms energy: -92.541379 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -224.199841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.199841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.199841 (E_RNA) where: Base-Base interactions energy: -152.884 where: short stacking energy: -73.866 Base-Backbone interact. energy: -0.455 local terms energy: -70.861033 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -228.775042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.775042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.775042 (E_RNA) where: Base-Base interactions energy: -150.250 where: short stacking energy: -66.538 Base-Backbone interact. energy: 0.095 local terms energy: -78.620570 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -207.442251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.442251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.442251 (E_RNA) where: Base-Base interactions energy: -129.225 where: short stacking energy: -60.506 Base-Backbone interact. energy: 1.728 local terms energy: -79.945693 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -11.395 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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -190.936623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.936623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.936623 (E_RNA) where: Base-Base interactions energy: -121.272 where: short stacking energy: -63.164 Base-Backbone interact. energy: -0.631 local terms energy: -69.033346 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -198.169152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.169152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.169152 (E_RNA) where: Base-Base interactions energy: -128.793 where: short stacking energy: -55.785 Base-Backbone interact. energy: -0.550 local terms energy: -68.826107 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -15.103 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: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -96.957154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.957154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.957154 (E_RNA) where: Base-Base interactions energy: -36.031 where: short stacking energy: -21.298 Base-Backbone interact. energy: -0.143 local terms energy: -60.783253 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -92.455576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.455576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.455576 (E_RNA) where: Base-Base interactions energy: -31.558 where: short stacking energy: -31.558 Base-Backbone interact. energy: -0.201 local terms energy: -60.696671 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -10.161 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: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -90.001184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.001184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.001184 (E_RNA) where: Base-Base interactions energy: -38.294 where: short stacking energy: -29.598 Base-Backbone interact. energy: 1.972 local terms energy: -53.678327 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -87.789228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.789228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.789228 (E_RNA) where: Base-Base interactions energy: -37.272 where: short stacking energy: -27.300 Base-Backbone interact. energy: -0.384 local terms energy: -50.133208 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -7.642 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -234.016114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.016114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.016114 (E_RNA) where: Base-Base interactions energy: -149.988 where: short stacking energy: -72.333 Base-Backbone interact. energy: -0.089 local terms energy: -83.939508 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -21.959 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: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -224.157499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.157499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.157499 (E_RNA) where: Base-Base interactions energy: -143.082 where: short stacking energy: -61.548 Base-Backbone interact. energy: -0.098 local terms energy: -80.976706 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -220.774518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.774518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.774518 (E_RNA) where: Base-Base interactions energy: -144.705 where: short stacking energy: -69.392 Base-Backbone interact. energy: -0.004 local terms energy: -76.065405 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -19.792 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -231.665266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.665266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.665266 (E_RNA) where: Base-Base interactions energy: -148.561 where: short stacking energy: -65.156 Base-Backbone interact. energy: -0.039 local terms energy: -83.065775 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -21.467 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: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -195.917566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.917566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.917566 (E_RNA) where: Base-Base interactions energy: -119.399 where: short stacking energy: -59.762 Base-Backbone interact. energy: 0.718 local terms energy: -77.236967 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -18.094 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: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -170.929925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.929925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.929925 (E_RNA) where: Base-Base interactions energy: -108.148 where: short stacking energy: -68.406 Base-Backbone interact. energy: -0.004 local terms energy: -62.777251 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -11.090 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -108.076774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.076774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.076774 (E_RNA) where: Base-Base interactions energy: -44.698 where: short stacking energy: -35.533 Base-Backbone interact. energy: -0.100 local terms energy: -63.278603 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -88.550082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.550082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.550082 (E_RNA) where: Base-Base interactions energy: -35.279 where: short stacking energy: -27.176 Base-Backbone interact. energy: -0.185 local terms energy: -53.085679 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -3.904 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: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -90.326209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.326209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.326209 (E_RNA) where: Base-Base interactions energy: -31.735 where: short stacking energy: -27.482 Base-Backbone interact. energy: -0.062 local terms energy: -58.529515 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -75.525943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.525943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.525943 (E_RNA) where: Base-Base interactions energy: -22.530 where: short stacking energy: -20.796 Base-Backbone interact. energy: -0.205 local terms energy: -52.791403 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -4.330 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: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -232.591041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.591041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.591041 (E_RNA) where: Base-Base interactions energy: -152.719 where: short stacking energy: -77.447 Base-Backbone interact. energy: -0.039 local terms energy: -79.833390 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -238.206574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.206574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.206574 (E_RNA) where: Base-Base interactions energy: -159.530 where: short stacking energy: -79.408 Base-Backbone interact. energy: -0.048 local terms energy: -78.628057 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -214.194747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.194747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.194747 (E_RNA) where: Base-Base interactions energy: -139.395 where: short stacking energy: -68.885 Base-Backbone interact. energy: -0.054 local terms energy: -74.746005 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -206.512882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.512882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.512882 (E_RNA) where: Base-Base interactions energy: -132.771 where: short stacking energy: -68.656 Base-Backbone interact. energy: -0.006 local terms energy: -73.735719 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -10.238 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: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -202.353414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.353414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.353414 (E_RNA) where: Base-Base interactions energy: -130.515 where: short stacking energy: -58.622 Base-Backbone interact. energy: -0.005 local terms energy: -71.833629 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -166.687802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.687802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.687802 (E_RNA) where: Base-Base interactions energy: -105.349 where: short stacking energy: -44.183 Base-Backbone interact. energy: -0.091 local terms energy: -61.247835 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -91.480778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.480778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.480778 (E_RNA) where: Base-Base interactions energy: -24.797 where: short stacking energy: -24.797 Base-Backbone interact. energy: -0.108 local terms energy: -66.575656 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -12.185 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: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -91.556003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.556003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.556003 (E_RNA) where: Base-Base interactions energy: -41.611 where: short stacking energy: -31.645 Base-Backbone interact. energy: -0.675 local terms energy: -49.269896 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -85.030990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.030990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.030990 (E_RNA) where: Base-Base interactions energy: -27.638 where: short stacking energy: -21.127 Base-Backbone interact. energy: -0.897 local terms energy: -56.496089 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: 0.673 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: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -74.570001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.570001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.570001 (E_RNA) where: Base-Base interactions energy: -26.282 where: short stacking energy: -20.087 Base-Backbone interact. energy: -1.002 local terms energy: -47.285919 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: 2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -245.878029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.878029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.878029 (E_RNA) where: Base-Base interactions energy: -156.941 where: short stacking energy: -77.201 Base-Backbone interact. energy: -0.021 local terms energy: -88.915960 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -217.379683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.379683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.379683 (E_RNA) where: Base-Base interactions energy: -140.495 where: short stacking energy: -61.852 Base-Backbone interact. energy: 0.780 local terms energy: -77.664779 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -211.393885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.393885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.393885 (E_RNA) where: Base-Base interactions energy: -131.368 where: short stacking energy: -59.493 Base-Backbone interact. energy: -0.022 local terms energy: -80.004127 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -220.056112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.056112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.056112 (E_RNA) where: Base-Base interactions energy: -139.971 where: short stacking energy: -65.663 Base-Backbone interact. energy: -0.123 local terms energy: -79.962055 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -177.507686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.507686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.507686 (E_RNA) where: Base-Base interactions energy: -109.994 where: short stacking energy: -55.005 Base-Backbone interact. energy: -0.973 local terms energy: -66.540323 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -181.454910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.454910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.454910 (E_RNA) where: Base-Base interactions energy: -115.424 where: short stacking energy: -39.944 Base-Backbone interact. energy: -0.109 local terms energy: -65.921503 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -10.462 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: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -87.409519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.409519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.409519 (E_RNA) where: Base-Base interactions energy: -39.253 where: short stacking energy: -31.387 Base-Backbone interact. energy: 1.254 local terms energy: -49.410145 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -9.767 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: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -100.224157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.224157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.224157 (E_RNA) where: Base-Base interactions energy: -44.620 where: short stacking energy: -23.504 Base-Backbone interact. energy: -1.323 local terms energy: -54.281415 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: 1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -80.624241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.624241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.624241 (E_RNA) where: Base-Base interactions energy: -35.187 where: short stacking energy: -12.810 Base-Backbone interact. energy: 1.872 local terms energy: -47.309415 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: 4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -76.797814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.797814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.797814 (E_RNA) where: Base-Base interactions energy: -30.016 where: short stacking energy: -27.335 Base-Backbone interact. energy: -0.321 local terms energy: -46.460735 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -11.095 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -9.734 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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -227.072645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.072645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.072645 (E_RNA) where: Base-Base interactions energy: -145.784 where: short stacking energy: -75.335 Base-Backbone interact. energy: 0.021 local terms energy: -81.309563 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -221.111142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.111142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.111142 (E_RNA) where: Base-Base interactions energy: -147.806 where: short stacking energy: -72.756 Base-Backbone interact. energy: -0.098 local terms energy: -73.207064 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -218.216088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.216088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.216088 (E_RNA) where: Base-Base interactions energy: -146.910 where: short stacking energy: -51.924 Base-Backbone interact. energy: -0.315 local terms energy: -70.991349 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -217.831752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.831752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.831752 (E_RNA) where: Base-Base interactions energy: -140.479 where: short stacking energy: -67.041 Base-Backbone interact. energy: -0.099 local terms energy: -77.254491 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -20.337 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: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -179.360203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.360203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.360203 (E_RNA) where: Base-Base interactions energy: -107.910 where: short stacking energy: -46.487 Base-Backbone interact. energy: -0.147 local terms energy: -71.302491 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -193.306263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.306263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.306263 (E_RNA) where: Base-Base interactions energy: -133.861 where: short stacking energy: -62.261 Base-Backbone interact. energy: -0.017 local terms energy: -59.428641 where: bonds (distance) C4'-P energy: -10.420 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -8.563 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: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -84.343264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.343264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.343264 (E_RNA) where: Base-Base interactions energy: -32.317 where: short stacking energy: -19.685 Base-Backbone interact. energy: -1.389 local terms energy: -50.637386 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -6.070 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: 2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -92.595088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.595088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.595088 (E_RNA) where: Base-Base interactions energy: -31.177 where: short stacking energy: -28.580 Base-Backbone interact. energy: 0.337 local terms energy: -61.754800 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -2.193 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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -80.332053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.332053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.332053 (E_RNA) where: Base-Base interactions energy: -25.157 where: short stacking energy: -21.250 Base-Backbone interact. energy: -0.364 local terms energy: -54.811143 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -8.851 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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -74.202964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.202964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.202964 (E_RNA) where: Base-Base interactions energy: -35.215 where: short stacking energy: -20.132 Base-Backbone interact. energy: -1.166 local terms energy: -37.821715 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: 1.290 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -223.671774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.671774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.671774 (E_RNA) where: Base-Base interactions energy: -140.162 where: short stacking energy: -66.854 Base-Backbone interact. energy: -0.025 local terms energy: -83.484090 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -18.969 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: 274 Temperature: 0.950000 Total energy: -229.395298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.395298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.395298 (E_RNA) where: Base-Base interactions energy: -144.886 where: short stacking energy: -66.435 Base-Backbone interact. energy: -0.030 local terms energy: -84.479147 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -197.857811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.857811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.857811 (E_RNA) where: Base-Base interactions energy: -127.809 where: short stacking energy: -60.868 Base-Backbone interact. energy: 0.143 local terms energy: -70.191645 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -16.056 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -221.254176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.254176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.254176 (E_RNA) where: Base-Base interactions energy: -146.704 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.004 local terms energy: -74.546152 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -178.798787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.798787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.798787 (E_RNA) where: Base-Base interactions energy: -110.603 where: short stacking energy: -53.704 Base-Backbone interact. energy: -0.216 local terms energy: -67.979889 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -175.067650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.067650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.067650 (E_RNA) where: Base-Base interactions energy: -107.106 where: short stacking energy: -55.655 Base-Backbone interact. energy: -0.239 local terms energy: -67.723309 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -105.785956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.785956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.785956 (E_RNA) where: Base-Base interactions energy: -48.203 where: short stacking energy: -34.952 Base-Backbone interact. energy: -0.265 local terms energy: -57.318156 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -91.856504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.856504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.856504 (E_RNA) where: Base-Base interactions energy: -36.395 where: short stacking energy: -30.560 Base-Backbone interact. energy: -0.092 local terms energy: -55.369198 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -3.617 tors. eta vs tors. theta energy: -6.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -83.947540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.947540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.947540 (E_RNA) where: Base-Base interactions energy: -33.910 where: short stacking energy: -22.475 Base-Backbone interact. energy: -0.077 local terms energy: -49.960962 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -10.446 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: 0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -82.294961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.294961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.294961 (E_RNA) where: Base-Base interactions energy: -28.389 where: short stacking energy: -20.574 Base-Backbone interact. energy: -0.370 local terms energy: -53.536246 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -7.322 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: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -229.763611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.763611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.763611 (E_RNA) where: Base-Base interactions energy: -145.468 where: short stacking energy: -69.310 Base-Backbone interact. energy: -0.004 local terms energy: -84.292343 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -227.802690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.802690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.802690 (E_RNA) where: Base-Base interactions energy: -140.331 where: short stacking energy: -67.180 Base-Backbone interact. energy: -0.050 local terms energy: -87.421481 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -179.025872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.025872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.025872 (E_RNA) where: Base-Base interactions energy: -111.503 where: short stacking energy: -49.496 Base-Backbone interact. energy: -0.126 local terms energy: -67.396341 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -218.310888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.310888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.310888 (E_RNA) where: Base-Base interactions energy: -140.140 where: short stacking energy: -65.226 Base-Backbone interact. energy: -0.458 local terms energy: -77.712741 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -220.499212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.499212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.499212 (E_RNA) where: Base-Base interactions energy: -144.360 where: short stacking energy: -72.943 Base-Backbone interact. energy: -0.037 local terms energy: -76.102767 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -173.248131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.248131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.248131 (E_RNA) where: Base-Base interactions energy: -103.832 where: short stacking energy: -57.575 Base-Backbone interact. energy: -0.023 local terms energy: -69.393227 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -8.232 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -148.623576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.623576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.623576 (E_RNA) where: Base-Base interactions energy: -89.942 where: short stacking energy: -51.139 Base-Backbone interact. energy: 0.392 local terms energy: -59.074052 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -10.604 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -86.261172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.261172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.261172 (E_RNA) where: Base-Base interactions energy: -33.629 where: short stacking energy: -30.016 Base-Backbone interact. energy: -0.201 local terms energy: -52.432019 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -83.359484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.359484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.359484 (E_RNA) where: Base-Base interactions energy: -37.418 where: short stacking energy: -26.664 Base-Backbone interact. energy: -0.236 local terms energy: -45.705224 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -6.541 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -4.236 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: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -85.511071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.511071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.511071 (E_RNA) where: Base-Base interactions energy: -32.506 where: short stacking energy: -18.563 Base-Backbone interact. energy: -0.238 local terms energy: -52.767199 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -8.790 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -241.451001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.451001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.451001 (E_RNA) where: Base-Base interactions energy: -153.013 where: short stacking energy: -73.174 Base-Backbone interact. energy: -0.006 local terms energy: -88.431622 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -21.170 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: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -224.527523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.527523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.527523 (E_RNA) where: Base-Base interactions energy: -146.886 where: short stacking energy: -64.714 Base-Backbone interact. energy: -0.151 local terms energy: -77.490124 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -17.146 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: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -223.608462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.608462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.608462 (E_RNA) where: Base-Base interactions energy: -137.163 where: short stacking energy: -65.562 Base-Backbone interact. energy: -0.166 local terms energy: -86.279453 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -196.737291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.737291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.737291 (E_RNA) where: Base-Base interactions energy: -133.040 where: short stacking energy: -63.027 Base-Backbone interact. energy: -0.138 local terms energy: -63.559275 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -9.913 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -222.416613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.416613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.416613 (E_RNA) where: Base-Base interactions energy: -143.077 where: short stacking energy: -59.809 Base-Backbone interact. energy: -0.065 local terms energy: -79.273983 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -172.962641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.962641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.962641 (E_RNA) where: Base-Base interactions energy: -109.292 where: short stacking energy: -48.937 Base-Backbone interact. energy: -0.269 local terms energy: -63.402357 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -6.982 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: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -108.565650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.565650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.565650 (E_RNA) where: Base-Base interactions energy: -57.147 where: short stacking energy: -34.131 Base-Backbone interact. energy: -0.357 local terms energy: -51.062387 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -9.079 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -89.503389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.503389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.503389 (E_RNA) where: Base-Base interactions energy: -36.929 where: short stacking energy: -20.806 Base-Backbone interact. energy: -0.508 local terms energy: -52.066911 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: 3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -88.101495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.101495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.101495 (E_RNA) where: Base-Base interactions energy: -43.046 where: short stacking energy: -37.675 Base-Backbone interact. energy: -0.463 local terms energy: -44.591922 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -3.170 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -84.178420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.178420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.178420 (E_RNA) where: Base-Base interactions energy: -23.847 where: short stacking energy: -21.130 Base-Backbone interact. energy: -0.329 local terms energy: -60.002464 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -237.101541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.101541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.101541 (E_RNA) where: Base-Base interactions energy: -156.903 where: short stacking energy: -73.377 Base-Backbone interact. energy: -0.003 local terms energy: -80.195374 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -230.358924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.358924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.358924 (E_RNA) where: Base-Base interactions energy: -143.900 where: short stacking energy: -69.162 Base-Backbone interact. energy: -0.002 local terms energy: -86.456896 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -218.573035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.573035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.573035 (E_RNA) where: Base-Base interactions energy: -141.360 where: short stacking energy: -59.230 Base-Backbone interact. energy: -0.275 local terms energy: -76.938162 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -16.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -206.158981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.158981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.158981 (E_RNA) where: Base-Base interactions energy: -126.619 where: short stacking energy: -56.283 Base-Backbone interact. energy: -0.099 local terms energy: -79.440946 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -18.141 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: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -183.281763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.281763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.281763 (E_RNA) where: Base-Base interactions energy: -105.761 where: short stacking energy: -43.997 Base-Backbone interact. energy: -0.227 local terms energy: -77.293357 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -14.073 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: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -182.051484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.051484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.051484 (E_RNA) where: Base-Base interactions energy: -109.744 where: short stacking energy: -45.779 Base-Backbone interact. energy: -0.238 local terms energy: -72.069103 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -13.400 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: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -107.962001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.962001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.962001 (E_RNA) where: Base-Base interactions energy: -59.462 where: short stacking energy: -29.032 Base-Backbone interact. energy: -0.135 local terms energy: -48.364941 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -7.438 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: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -101.237050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.237050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.237050 (E_RNA) where: Base-Base interactions energy: -43.443 where: short stacking energy: -38.889 Base-Backbone interact. energy: -0.057 local terms energy: -57.737596 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -8.410 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -9.533 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: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -85.777513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.777513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.777513 (E_RNA) where: Base-Base interactions energy: -35.100 where: short stacking energy: -26.546 Base-Backbone interact. energy: -0.101 local terms energy: -50.575777 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -6.851 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: 277 Temperature: 1.350000 Total energy: -81.921051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.921051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.921051 (E_RNA) where: Base-Base interactions energy: -25.833 where: short stacking energy: -25.833 Base-Backbone interact. energy: -0.091 local terms energy: -55.996696 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -236.338845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.338845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.338845 (E_RNA) where: Base-Base interactions energy: -152.012 where: short stacking energy: -74.387 Base-Backbone interact. energy: -0.005 local terms energy: -84.321705 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -226.600885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.600885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.600885 (E_RNA) where: Base-Base interactions energy: -134.619 where: short stacking energy: -68.093 Base-Backbone interact. energy: -0.013 local terms energy: -91.969407 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -25.063 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -218.272746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.272746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.272746 (E_RNA) where: Base-Base interactions energy: -139.514 where: short stacking energy: -60.719 Base-Backbone interact. energy: 1.381 local terms energy: -80.139394 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -210.923287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.923287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.923287 (E_RNA) where: Base-Base interactions energy: -146.398 where: short stacking energy: -63.071 Base-Backbone interact. energy: -0.312 local terms energy: -64.213617 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -11.454 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -201.944576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.944576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.944576 (E_RNA) where: Base-Base interactions energy: -119.307 where: short stacking energy: -62.919 Base-Backbone interact. energy: -0.095 local terms energy: -82.543015 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -164.056778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.056778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.056778 (E_RNA) where: Base-Base interactions energy: -89.875 where: short stacking energy: -44.516 Base-Backbone interact. energy: -0.015 local terms energy: -74.166354 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -119.207823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.207823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.207823 (E_RNA) where: Base-Base interactions energy: -70.184 where: short stacking energy: -37.664 Base-Backbone interact. energy: -0.067 local terms energy: -48.956115 where: bonds (distance) C4'-P energy: -9.622 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -91.322245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.322245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.322245 (E_RNA) where: Base-Base interactions energy: -39.157 where: short stacking energy: -34.214 Base-Backbone interact. energy: 0.182 local terms energy: -52.347457 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -87.348587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.348587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.348587 (E_RNA) where: Base-Base interactions energy: -37.894 where: short stacking energy: -35.059 Base-Backbone interact. energy: -0.187 local terms energy: -49.267101 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -3.623 tors. eta vs tors. theta energy: -4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -82.209797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.209797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.209797 (E_RNA) where: Base-Base interactions energy: -38.576 where: short stacking energy: -18.001 Base-Backbone interact. energy: -0.194 local terms energy: -43.439260 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -7.073 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: 1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -242.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.249609 (E_RNA) where: Base-Base interactions energy: -155.520 where: short stacking energy: -73.216 Base-Backbone interact. energy: -0.214 local terms energy: -86.515250 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -225.902129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.902129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.902129 (E_RNA) where: Base-Base interactions energy: -146.383 where: short stacking energy: -62.453 Base-Backbone interact. energy: -0.282 local terms energy: -79.236771 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -225.585909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.585909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.585909 (E_RNA) where: Base-Base interactions energy: -149.180 where: short stacking energy: -71.426 Base-Backbone interact. energy: -0.003 local terms energy: -76.402501 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -210.103652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.103652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.103652 (E_RNA) where: Base-Base interactions energy: -140.338 where: short stacking energy: -64.500 Base-Backbone interact. energy: -0.146 local terms energy: -69.618780 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -188.106839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.106839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.106839 (E_RNA) where: Base-Base interactions energy: -119.210 where: short stacking energy: -51.723 Base-Backbone interact. energy: -0.205 local terms energy: -68.691950 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -181.899952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.899952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.899952 (E_RNA) where: Base-Base interactions energy: -110.733 where: short stacking energy: -52.583 Base-Backbone interact. energy: -0.085 local terms energy: -71.081386 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -15.092 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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -99.967722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.967722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.967722 (E_RNA) where: Base-Base interactions energy: -56.347 where: short stacking energy: -20.676 Base-Backbone interact. energy: -0.564 local terms energy: -43.057036 where: bonds (distance) C4'-P energy: -8.532 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: 6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -90.674283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.674283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.674283 (E_RNA) where: Base-Base interactions energy: -36.733 where: short stacking energy: -31.713 Base-Backbone interact. energy: -0.183 local terms energy: -53.758275 where: bonds (distance) C4'-P energy: -7.157 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -78.198077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.198077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.198077 (E_RNA) where: Base-Base interactions energy: -26.223 where: short stacking energy: -19.241 Base-Backbone interact. energy: -0.159 local terms energy: -51.815784 where: bonds (distance) C4'-P energy: -9.604 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -9.056 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: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -77.995282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.995282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.995282 (E_RNA) where: Base-Base interactions energy: -26.885 where: short stacking energy: -23.799 Base-Backbone interact. energy: -0.306 local terms energy: -50.803804 where: bonds (distance) C4'-P energy: -10.034 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -9.279 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -227.570672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.570672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.570672 (E_RNA) where: Base-Base interactions energy: -146.114 where: short stacking energy: -70.402 Base-Backbone interact. energy: -0.010 local terms energy: -81.446164 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -21.820 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: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -241.159240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.159240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.159240 (E_RNA) where: Base-Base interactions energy: -155.452 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.123 local terms energy: -85.585004 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -226.262992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.262992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.262992 (E_RNA) where: Base-Base interactions energy: -150.731 where: short stacking energy: -74.062 Base-Backbone interact. energy: -0.438 local terms energy: -75.094128 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -18.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -230.272069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.272069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.272069 (E_RNA) where: Base-Base interactions energy: -150.786 where: short stacking energy: -65.453 Base-Backbone interact. energy: -0.199 local terms energy: -79.286467 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -188.668966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.668966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.668966 (E_RNA) where: Base-Base interactions energy: -116.899 where: short stacking energy: -53.087 Base-Backbone interact. energy: -0.044 local terms energy: -71.725848 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -191.405000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.405000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.405000 (E_RNA) where: Base-Base interactions energy: -123.822 where: short stacking energy: -59.475 Base-Backbone interact. energy: -0.069 local terms energy: -67.514468 where: bonds (distance) C4'-P energy: -10.114 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -16.505 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: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -105.682175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.682175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.682175 (E_RNA) where: Base-Base interactions energy: -47.550 where: short stacking energy: -36.963 Base-Backbone interact. energy: -0.118 local terms energy: -58.013641 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -10.924 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -103.986848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.986848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.986848 (E_RNA) where: Base-Base interactions energy: -55.276 where: short stacking energy: -22.179 Base-Backbone interact. energy: -0.184 local terms energy: -48.526715 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -10.695 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -10.346 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: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -93.878723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.878723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.878723 (E_RNA) where: Base-Base interactions energy: -40.032 where: short stacking energy: -32.717 Base-Backbone interact. energy: -0.228 local terms energy: -53.619309 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -83.460704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.460704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.460704 (E_RNA) where: Base-Base interactions energy: -27.069 where: short stacking energy: -26.857 Base-Backbone interact. energy: -0.096 local terms energy: -56.295949 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -3.126 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: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -227.624079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.624079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.624079 (E_RNA) where: Base-Base interactions energy: -147.018 where: short stacking energy: -65.960 Base-Backbone interact. energy: 0.407 local terms energy: -81.013679 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -16.547 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -234.475087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.475087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.475087 (E_RNA) where: Base-Base interactions energy: -152.008 where: short stacking energy: -75.792 Base-Backbone interact. energy: -0.054 local terms energy: -82.412520 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -21.702 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: 281 Temperature: 1.000000 Total energy: -217.413259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.413259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.413259 (E_RNA) where: Base-Base interactions energy: -137.685 where: short stacking energy: -68.783 Base-Backbone interact. energy: -0.015 local terms energy: -79.713298 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -220.390991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.390991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.390991 (E_RNA) where: Base-Base interactions energy: -139.738 where: short stacking energy: -64.181 Base-Backbone interact. energy: -0.068 local terms energy: -80.585737 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -204.241647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.241647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.241647 (E_RNA) where: Base-Base interactions energy: -141.596 where: short stacking energy: -59.861 Base-Backbone interact. energy: -0.037 local terms energy: -62.608545 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -193.737281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.737281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.737281 (E_RNA) where: Base-Base interactions energy: -123.626 where: short stacking energy: -60.073 Base-Backbone interact. energy: -0.122 local terms energy: -69.989419 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -7.745 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: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -96.061667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.061667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.061667 (E_RNA) where: Base-Base interactions energy: -45.087 where: short stacking energy: -31.962 Base-Backbone interact. energy: -0.541 local terms energy: -50.433652 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -9.659 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -2.362 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: 281 Temperature: 1.250000 Total energy: -152.882444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.882444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.882444 (E_RNA) where: Base-Base interactions energy: -98.163 where: short stacking energy: -49.515 Base-Backbone interact. energy: -0.096 local terms energy: -54.623651 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -82.133787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.133787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.133787 (E_RNA) where: Base-Base interactions energy: -23.528 where: short stacking energy: -22.374 Base-Backbone interact. energy: -0.161 local terms energy: -58.444478 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -91.226671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.226671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.226671 (E_RNA) where: Base-Base interactions energy: -37.800 where: short stacking energy: -37.800 Base-Backbone interact. energy: -0.100 local terms energy: -53.326264 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -235.668161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.668161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.668161 (E_RNA) where: Base-Base interactions energy: -155.756 where: short stacking energy: -67.183 Base-Backbone interact. energy: 0.588 local terms energy: -80.500083 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -222.419985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.419985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.419985 (E_RNA) where: Base-Base interactions energy: -142.121 where: short stacking energy: -68.104 Base-Backbone interact. energy: -0.007 local terms energy: -80.292358 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -229.266507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.266507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.266507 (E_RNA) where: Base-Base interactions energy: -148.432 where: short stacking energy: -69.343 Base-Backbone interact. energy: -0.212 local terms energy: -80.622413 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -22.906 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: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -224.499651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.499651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.499651 (E_RNA) where: Base-Base interactions energy: -143.539 where: short stacking energy: -66.506 Base-Backbone interact. energy: -0.011 local terms energy: -80.949397 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -212.461346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.461346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.461346 (E_RNA) where: Base-Base interactions energy: -139.764 where: short stacking energy: -64.013 Base-Backbone interact. energy: 0.811 local terms energy: -73.508195 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -167.065091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.065091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.065091 (E_RNA) where: Base-Base interactions energy: -95.240 where: short stacking energy: -42.238 Base-Backbone interact. energy: -0.346 local terms energy: -71.478915 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -11.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -163.759084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.759084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.759084 (E_RNA) where: Base-Base interactions energy: -103.011 where: short stacking energy: -46.503 Base-Backbone interact. energy: -0.129 local terms energy: -60.619312 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -85.805408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.805408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.805408 (E_RNA) where: Base-Base interactions energy: -30.967 where: short stacking energy: -30.861 Base-Backbone interact. energy: -0.048 local terms energy: -54.790221 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -86.599389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.599389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.599389 (E_RNA) where: Base-Base interactions energy: -25.040 where: short stacking energy: -25.040 Base-Backbone interact. energy: 0.089 local terms energy: -61.647514 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -3.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -76.929647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.929647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.929647 (E_RNA) where: Base-Base interactions energy: -32.045 where: short stacking energy: -27.780 Base-Backbone interact. energy: -0.661 local terms energy: -44.223876 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -3.517 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: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -233.592382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.592382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.592382 (E_RNA) where: Base-Base interactions energy: -147.364 where: short stacking energy: -66.694 Base-Backbone interact. energy: -0.271 local terms energy: -85.957302 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -20.653 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: 283 Temperature: 0.950000 Total energy: -232.992074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.992074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.992074 (E_RNA) where: Base-Base interactions energy: -148.393 where: short stacking energy: -65.075 Base-Backbone interact. energy: -0.339 local terms energy: -84.260051 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -17.911 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -210.690222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.690222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.690222 (E_RNA) where: Base-Base interactions energy: -140.444 where: short stacking energy: -62.677 Base-Backbone interact. energy: -0.089 local terms energy: -70.157104 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -225.156994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.156994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.156994 (E_RNA) where: Base-Base interactions energy: -144.899 where: short stacking energy: -67.247 Base-Backbone interact. energy: -0.208 local terms energy: -80.049951 where: bonds (distance) C4'-P energy: -8.988 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -211.939085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.939085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.939085 (E_RNA) where: Base-Base interactions energy: -134.455 where: short stacking energy: -64.855 Base-Backbone interact. energy: -0.040 local terms energy: -77.443963 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -171.326381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.326381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.326381 (E_RNA) where: Base-Base interactions energy: -107.747 where: short stacking energy: -46.456 Base-Backbone interact. energy: -0.592 local terms energy: -62.988143 where: bonds (distance) C4'-P energy: -7.824 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -11.914 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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -182.634020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.634020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.634020 (E_RNA) where: Base-Base interactions energy: -115.325 where: short stacking energy: -50.641 Base-Backbone interact. energy: -0.144 local terms energy: -67.164928 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -85.097763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.097763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.097763 (E_RNA) where: Base-Base interactions energy: -29.449 where: short stacking energy: -29.449 Base-Backbone interact. energy: -0.064 local terms energy: -55.584872 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -82.003454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.003454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.003454 (E_RNA) where: Base-Base interactions energy: -17.352 where: short stacking energy: -17.206 Base-Backbone interact. energy: 0.291 local terms energy: -64.942169 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -7.763 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -78.726004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.726004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.726004 (E_RNA) where: Base-Base interactions energy: -30.590 where: short stacking energy: -21.959 Base-Backbone interact. energy: -0.022 local terms energy: -48.113164 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -10.437 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -235.657146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.657146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.657146 (E_RNA) where: Base-Base interactions energy: -153.361 where: short stacking energy: -60.913 Base-Backbone interact. energy: 0.193 local terms energy: -82.488720 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -232.921854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.921854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.921854 (E_RNA) where: Base-Base interactions energy: -155.053 where: short stacking energy: -75.316 Base-Backbone interact. energy: -0.001 local terms energy: -77.867578 where: bonds (distance) C4'-P energy: -9.782 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -211.859038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.859038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.859038 (E_RNA) where: Base-Base interactions energy: -136.294 where: short stacking energy: -59.312 Base-Backbone interact. energy: 1.335 local terms energy: -76.899844 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -12.609 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: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -213.592288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.592288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.592288 (E_RNA) where: Base-Base interactions energy: -144.912 where: short stacking energy: -69.170 Base-Backbone interact. energy: -0.008 local terms energy: -68.672258 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -11.472 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -209.159551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.159551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.159551 (E_RNA) where: Base-Base interactions energy: -130.949 where: short stacking energy: -52.384 Base-Backbone interact. energy: -0.173 local terms energy: -78.038119 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -161.003810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.003810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.003810 (E_RNA) where: Base-Base interactions energy: -94.602 where: short stacking energy: -44.411 Base-Backbone interact. energy: 0.258 local terms energy: -66.659789 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -187.230095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.230095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.230095 (E_RNA) where: Base-Base interactions energy: -116.320 where: short stacking energy: -47.363 Base-Backbone interact. energy: -0.141 local terms energy: -70.768740 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -8.318 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: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -103.763965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.763965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.763965 (E_RNA) where: Base-Base interactions energy: -55.612 where: short stacking energy: -32.829 Base-Backbone interact. energy: -0.118 local terms energy: -48.034333 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -84.667666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.667666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.667666 (E_RNA) where: Base-Base interactions energy: -25.693 where: short stacking energy: -21.935 Base-Backbone interact. energy: -0.263 local terms energy: -58.711907 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -8.847 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -81.501383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.501383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.501383 (E_RNA) where: Base-Base interactions energy: -26.006 where: short stacking energy: -23.151 Base-Backbone interact. energy: -0.207 local terms energy: -55.289056 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -228.274815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.274815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.274815 (E_RNA) where: Base-Base interactions energy: -141.870 where: short stacking energy: -66.897 Base-Backbone interact. energy: -0.044 local terms energy: -86.360578 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -222.146874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.146874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.146874 (E_RNA) where: Base-Base interactions energy: -143.886 where: short stacking energy: -69.179 Base-Backbone interact. energy: -0.217 local terms energy: -78.044739 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -221.584518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.584518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.584518 (E_RNA) where: Base-Base interactions energy: -139.238 where: short stacking energy: -61.841 Base-Backbone interact. energy: -0.079 local terms energy: -82.267208 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -219.296842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.296842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.296842 (E_RNA) where: Base-Base interactions energy: -141.045 where: short stacking energy: -71.407 Base-Backbone interact. energy: -0.001 local terms energy: -78.250769 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -22.223 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: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -210.067730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.067730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.067730 (E_RNA) where: Base-Base interactions energy: -127.450 where: short stacking energy: -52.189 Base-Backbone interact. energy: -0.511 local terms energy: -82.106174 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -189.202794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.202794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.202794 (E_RNA) where: Base-Base interactions energy: -112.413 where: short stacking energy: -62.394 Base-Backbone interact. energy: -0.054 local terms energy: -76.736270 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -13.529 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: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -174.328198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.328198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.328198 (E_RNA) where: Base-Base interactions energy: -103.839 where: short stacking energy: -52.235 Base-Backbone interact. energy: 2.239 local terms energy: -72.728682 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -9.420 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -83.487312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.487312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.487312 (E_RNA) where: Base-Base interactions energy: -27.249 where: short stacking energy: -25.221 Base-Backbone interact. energy: -0.120 local terms energy: -56.118206 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -87.315749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.315749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.315749 (E_RNA) where: Base-Base interactions energy: -31.952 where: short stacking energy: -31.096 Base-Backbone interact. energy: -0.159 local terms energy: -55.204298 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -75.158011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.158011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.158011 (E_RNA) where: Base-Base interactions energy: -15.587 where: short stacking energy: -13.055 Base-Backbone interact. energy: -0.241 local terms energy: -59.330023 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -230.139234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.139234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.139234 (E_RNA) where: Base-Base interactions energy: -147.959 where: short stacking energy: -72.453 Base-Backbone interact. energy: -0.014 local terms energy: -82.165839 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -13.506 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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -234.795737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.795737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.795737 (E_RNA) where: Base-Base interactions energy: -150.909 where: short stacking energy: -74.606 Base-Backbone interact. energy: 1.257 local terms energy: -85.143843 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -207.783571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.783571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.783571 (E_RNA) where: Base-Base interactions energy: -131.688 where: short stacking energy: -62.858 Base-Backbone interact. energy: -0.080 local terms energy: -76.015690 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -218.225685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.225685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.225685 (E_RNA) where: Base-Base interactions energy: -141.488 where: short stacking energy: -65.151 Base-Backbone interact. energy: -0.021 local terms energy: -76.716615 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -217.143723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.143723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.143723 (E_RNA) where: Base-Base interactions energy: -138.653 where: short stacking energy: -62.945 Base-Backbone interact. energy: -0.129 local terms energy: -78.360899 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -192.268244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.268244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.268244 (E_RNA) where: Base-Base interactions energy: -124.481 where: short stacking energy: -49.990 Base-Backbone interact. energy: -0.116 local terms energy: -67.671780 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -154.320836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.320836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.320836 (E_RNA) where: Base-Base interactions energy: -92.688 where: short stacking energy: -49.505 Base-Backbone interact. energy: 0.053 local terms energy: -61.685966 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -79.488915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.488915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.488915 (E_RNA) where: Base-Base interactions energy: -36.206 where: short stacking energy: -27.899 Base-Backbone interact. energy: 0.467 local terms energy: -43.750167 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -92.842449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.842449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.842449 (E_RNA) where: Base-Base interactions energy: -35.259 where: short stacking energy: -26.653 Base-Backbone interact. energy: -0.266 local terms energy: -57.317744 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: 1.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -77.919028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.919028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.919028 (E_RNA) where: Base-Base interactions energy: -29.632 where: short stacking energy: -29.178 Base-Backbone interact. energy: -0.115 local terms energy: -48.171718 where: bonds (distance) C4'-P energy: -6.378 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -232.465748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.465748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.465748 (E_RNA) where: Base-Base interactions energy: -149.030 where: short stacking energy: -72.780 Base-Backbone interact. energy: -0.021 local terms energy: -83.415133 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -24.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -225.880433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.880433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.880433 (E_RNA) where: Base-Base interactions energy: -143.537 where: short stacking energy: -72.259 Base-Backbone interact. energy: -0.010 local terms energy: -82.333703 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -202.184077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.184077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.184077 (E_RNA) where: Base-Base interactions energy: -123.369 where: short stacking energy: -44.427 Base-Backbone interact. energy: -0.241 local terms energy: -78.573530 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -222.996043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.996043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.996043 (E_RNA) where: Base-Base interactions energy: -151.753 where: short stacking energy: -69.491 Base-Backbone interact. energy: -0.110 local terms energy: -71.133183 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -204.761704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.761704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.761704 (E_RNA) where: Base-Base interactions energy: -130.979 where: short stacking energy: -62.199 Base-Backbone interact. energy: -0.545 local terms energy: -73.237331 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -177.813424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.813424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.813424 (E_RNA) where: Base-Base interactions energy: -112.514 where: short stacking energy: -56.268 Base-Backbone interact. energy: -0.015 local terms energy: -65.285248 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -163.585073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.585073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.585073 (E_RNA) where: Base-Base interactions energy: -94.293 where: short stacking energy: -49.295 Base-Backbone interact. energy: -0.092 local terms energy: -69.200333 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -11.488 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: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -84.527525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.527525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.527525 (E_RNA) where: Base-Base interactions energy: -24.809 where: short stacking energy: -24.809 Base-Backbone interact. energy: -0.131 local terms energy: -59.587569 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -92.311947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.311947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.311947 (E_RNA) where: Base-Base interactions energy: -37.072 where: short stacking energy: -30.348 Base-Backbone interact. energy: -0.146 local terms energy: -55.093879 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -5.459 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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -78.627060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.627060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.627060 (E_RNA) where: Base-Base interactions energy: -25.670 where: short stacking energy: -24.715 Base-Backbone interact. energy: -0.132 local terms energy: -52.824738 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -2.122 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: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -241.624004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.624004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.624004 (E_RNA) where: Base-Base interactions energy: -160.146 where: short stacking energy: -76.851 Base-Backbone interact. energy: -0.014 local terms energy: -81.463908 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -224.223585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.223585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.223585 (E_RNA) where: Base-Base interactions energy: -139.135 where: short stacking energy: -65.966 Base-Backbone interact. energy: -0.029 local terms energy: -85.059215 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -235.977695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.977695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.977695 (E_RNA) where: Base-Base interactions energy: -154.969 where: short stacking energy: -76.439 Base-Backbone interact. energy: -0.424 local terms energy: -80.584165 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -224.679416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.679416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.679416 (E_RNA) where: Base-Base interactions energy: -147.136 where: short stacking energy: -66.898 Base-Backbone interact. energy: -1.140 local terms energy: -76.403254 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -194.441597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.441597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.441597 (E_RNA) where: Base-Base interactions energy: -118.768 where: short stacking energy: -50.911 Base-Backbone interact. energy: -0.095 local terms energy: -75.578883 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -13.343 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: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -192.497236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.497236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.497236 (E_RNA) where: Base-Base interactions energy: -120.564 where: short stacking energy: -59.096 Base-Backbone interact. energy: -0.067 local terms energy: -71.865458 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -158.839765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.839765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.839765 (E_RNA) where: Base-Base interactions energy: -102.688 where: short stacking energy: -45.237 Base-Backbone interact. energy: -0.496 local terms energy: -55.655221 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -7.025 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -90.370204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.370204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.370204 (E_RNA) where: Base-Base interactions energy: -35.745 where: short stacking energy: -28.694 Base-Backbone interact. energy: -0.001 local terms energy: -54.624882 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -87.337757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.337757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.337757 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.122 local terms energy: -56.754392 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -85.926407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.926407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.926407 (E_RNA) where: Base-Base interactions energy: -37.480 where: short stacking energy: -24.054 Base-Backbone interact. energy: -0.182 local terms energy: -48.264009 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -10.621 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: 0.894 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -228.757669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.757669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.757669 (E_RNA) where: Base-Base interactions energy: -147.839 where: short stacking energy: -74.709 Base-Backbone interact. energy: -0.013 local terms energy: -80.905069 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -242.657153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.657153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.657153 (E_RNA) where: Base-Base interactions energy: -164.952 where: short stacking energy: -74.032 Base-Backbone interact. energy: -0.028 local terms energy: -77.677915 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -216.524864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.524864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.524864 (E_RNA) where: Base-Base interactions energy: -137.862 where: short stacking energy: -60.264 Base-Backbone interact. energy: -0.005 local terms energy: -78.658391 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -213.472732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.472732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.472732 (E_RNA) where: Base-Base interactions energy: -142.433 where: short stacking energy: -65.132 Base-Backbone interact. energy: -0.171 local terms energy: -70.868889 where: bonds (distance) C4'-P energy: -9.804 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -18.939 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: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -192.785767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.785767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.785767 (E_RNA) where: Base-Base interactions energy: -123.184 where: short stacking energy: -62.597 Base-Backbone interact. energy: 0.258 local terms energy: -69.859380 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -11.818 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -195.888858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.888858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.888858 (E_RNA) where: Base-Base interactions energy: -127.582 where: short stacking energy: -50.197 Base-Backbone interact. energy: -0.116 local terms energy: -68.190002 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -140.015479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.015479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.015479 (E_RNA) where: Base-Base interactions energy: -81.886 where: short stacking energy: -33.804 Base-Backbone interact. energy: -1.003 local terms energy: -57.126458 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -93.282250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.282250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.282250 (E_RNA) where: Base-Base interactions energy: -35.840 where: short stacking energy: -26.701 Base-Backbone interact. energy: -0.390 local terms energy: -57.052552 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -9.149 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: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -94.303685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.303685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.303685 (E_RNA) where: Base-Base interactions energy: -34.409 where: short stacking energy: -31.233 Base-Backbone interact. energy: 0.134 local terms energy: -60.028340 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -7.938 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: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -77.585092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.585092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.585092 (E_RNA) where: Base-Base interactions energy: -20.310 where: short stacking energy: -18.891 Base-Backbone interact. energy: -0.164 local terms energy: -57.110819 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -243.256031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.256031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.256031 (E_RNA) where: Base-Base interactions energy: -164.152 where: short stacking energy: -73.385 Base-Backbone interact. energy: -0.099 local terms energy: -79.004981 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -226.159951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.159951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.159951 (E_RNA) where: Base-Base interactions energy: -136.391 where: short stacking energy: -66.552 Base-Backbone interact. energy: -0.032 local terms energy: -89.737450 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -222.897683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.897683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.897683 (E_RNA) where: Base-Base interactions energy: -146.326 where: short stacking energy: -70.020 Base-Backbone interact. energy: -0.001 local terms energy: -76.569788 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -213.053369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.053369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.053369 (E_RNA) where: Base-Base interactions energy: -136.127 where: short stacking energy: -62.118 Base-Backbone interact. energy: 0.193 local terms energy: -77.118933 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -206.386740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.386740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.386740 (E_RNA) where: Base-Base interactions energy: -133.018 where: short stacking energy: -56.475 Base-Backbone interact. energy: -0.020 local terms energy: -73.348318 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -166.328294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.328294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.328294 (E_RNA) where: Base-Base interactions energy: -102.934 where: short stacking energy: -54.609 Base-Backbone interact. energy: 0.202 local terms energy: -63.596513 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -7.666 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: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -112.329789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.329789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.329789 (E_RNA) where: Base-Base interactions energy: -63.322 where: short stacking energy: -32.767 Base-Backbone interact. energy: -1.298 local terms energy: -47.710451 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: 0.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -95.263381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.263381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.263381 (E_RNA) where: Base-Base interactions energy: -52.335 where: short stacking energy: -35.892 Base-Backbone interact. energy: -0.033 local terms energy: -42.895321 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -7.134 flat angles P-C4'-P energy: -7.288 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: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -82.200436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.200436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.200436 (E_RNA) where: Base-Base interactions energy: -32.125 where: short stacking energy: -28.336 Base-Backbone interact. energy: -0.165 local terms energy: -49.910565 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -78.067257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.067257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.067257 (E_RNA) where: Base-Base interactions energy: -32.893 where: short stacking energy: -30.183 Base-Backbone interact. energy: -0.155 local terms energy: -45.019218 where: bonds (distance) C4'-P energy: -9.836 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -9.893 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -4.014 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: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -230.958272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.958272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.958272 (E_RNA) where: Base-Base interactions energy: -154.320 where: short stacking energy: -65.921 Base-Backbone interact. energy: 1.579 local terms energy: -78.216839 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -231.371812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.371812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.371812 (E_RNA) where: Base-Base interactions energy: -153.065 where: short stacking energy: -63.189 Base-Backbone interact. energy: -0.054 local terms energy: -78.252913 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -19.697 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -223.728491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.728491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.728491 (E_RNA) where: Base-Base interactions energy: -139.291 where: short stacking energy: -66.450 Base-Backbone interact. energy: 0.906 local terms energy: -85.343117 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -21.949 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: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -216.140683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.140683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.140683 (E_RNA) where: Base-Base interactions energy: -142.540 where: short stacking energy: -64.577 Base-Backbone interact. energy: -0.135 local terms energy: -73.465788 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -9.806 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -204.659546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.659546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.659546 (E_RNA) where: Base-Base interactions energy: -127.441 where: short stacking energy: -54.447 Base-Backbone interact. energy: -0.143 local terms energy: -77.075536 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -16.520 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: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -163.077010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.077010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.077010 (E_RNA) where: Base-Base interactions energy: -97.024 where: short stacking energy: -45.157 Base-Backbone interact. energy: -0.131 local terms energy: -65.921867 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -10.697 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: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -90.329670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.329670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.329670 (E_RNA) where: Base-Base interactions energy: -43.950 where: short stacking energy: -28.612 Base-Backbone interact. energy: -0.057 local terms energy: -46.322664 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: 0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -93.063459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.063459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.063459 (E_RNA) where: Base-Base interactions energy: -34.166 where: short stacking energy: -34.166 Base-Backbone interact. energy: 0.933 local terms energy: -59.830152 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -10.480 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -85.127214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.127214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.127214 (E_RNA) where: Base-Base interactions energy: -39.417 where: short stacking energy: -20.282 Base-Backbone interact. energy: -0.178 local terms energy: -45.532315 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: 0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -91.647881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.647881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.647881 (E_RNA) where: Base-Base interactions energy: -32.775 where: short stacking energy: -21.257 Base-Backbone interact. energy: 0.430 local terms energy: -59.302384 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -10.977 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: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -241.305856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.305856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.305856 (E_RNA) where: Base-Base interactions energy: -148.590 where: short stacking energy: -70.579 Base-Backbone interact. energy: -0.147 local terms energy: -92.568051 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -228.129337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.129337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.129337 (E_RNA) where: Base-Base interactions energy: -145.330 where: short stacking energy: -73.157 Base-Backbone interact. energy: -0.057 local terms energy: -82.742921 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -22.186 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -218.695921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.695921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.695921 (E_RNA) where: Base-Base interactions energy: -142.350 where: short stacking energy: -61.722 Base-Backbone interact. energy: -0.129 local terms energy: -76.217109 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -13.190 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: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -234.098406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.098406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.098406 (E_RNA) where: Base-Base interactions energy: -153.177 where: short stacking energy: -73.883 Base-Backbone interact. energy: -0.002 local terms energy: -80.918943 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -194.439684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.439684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.439684 (E_RNA) where: Base-Base interactions energy: -125.003 where: short stacking energy: -63.529 Base-Backbone interact. energy: -0.124 local terms energy: -69.312151 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -170.184586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.184586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.184586 (E_RNA) where: Base-Base interactions energy: -105.275 where: short stacking energy: -46.471 Base-Backbone interact. energy: 0.956 local terms energy: -65.865996 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -9.837 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: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -90.670807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.670807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.670807 (E_RNA) where: Base-Base interactions energy: -30.370 where: short stacking energy: -30.370 Base-Backbone interact. energy: -0.145 local terms energy: -60.155179 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -12.098 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: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -89.804206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.804206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.804206 (E_RNA) where: Base-Base interactions energy: -37.668 where: short stacking energy: -24.038 Base-Backbone interact. energy: -0.125 local terms energy: -52.011341 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -9.738 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: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -86.833674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.833674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.833674 (E_RNA) where: Base-Base interactions energy: -43.975 where: short stacking energy: -26.748 Base-Backbone interact. energy: -0.232 local terms energy: -42.626487 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -0.043 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -85.901302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.901302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.901302 (E_RNA) where: Base-Base interactions energy: -29.935 where: short stacking energy: -28.894 Base-Backbone interact. energy: -0.045 local terms energy: -55.921414 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -242.398000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.398000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.398000 (E_RNA) where: Base-Base interactions energy: -155.943 where: short stacking energy: -77.430 Base-Backbone interact. energy: -0.021 local terms energy: -86.433745 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -230.742259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.742259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.742259 (E_RNA) where: Base-Base interactions energy: -150.521 where: short stacking energy: -68.151 Base-Backbone interact. energy: -0.042 local terms energy: -80.179510 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -234.918179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.918179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.918179 (E_RNA) where: Base-Base interactions energy: -145.129 where: short stacking energy: -67.900 Base-Backbone interact. energy: -0.011 local terms energy: -89.778416 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -228.920346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.920346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.920346 (E_RNA) where: Base-Base interactions energy: -142.039 where: short stacking energy: -74.109 Base-Backbone interact. energy: -0.511 local terms energy: -86.370976 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -21.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -181.864848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.864848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.864848 (E_RNA) where: Base-Base interactions energy: -116.306 where: short stacking energy: -52.693 Base-Backbone interact. energy: 1.704 local terms energy: -67.263011 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -175.948136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.948136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.948136 (E_RNA) where: Base-Base interactions energy: -111.666 where: short stacking energy: -46.276 Base-Backbone interact. energy: -0.894 local terms energy: -63.388133 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -6.214 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: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -92.857132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.857132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.857132 (E_RNA) where: Base-Base interactions energy: -32.708 where: short stacking energy: -32.973 Base-Backbone interact. energy: -0.243 local terms energy: -59.906196 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -80.492754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.492754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.492754 (E_RNA) where: Base-Base interactions energy: -27.408 where: short stacking energy: -26.188 Base-Backbone interact. energy: -0.951 local terms energy: -52.133238 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -9.008 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -97.592353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.592353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.592353 (E_RNA) where: Base-Base interactions energy: -43.397 where: short stacking energy: -30.171 Base-Backbone interact. energy: -0.068 local terms energy: -54.127105 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -78.862670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.862670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.862670 (E_RNA) where: Base-Base interactions energy: -27.206 where: short stacking energy: -23.942 Base-Backbone interact. energy: -0.838 local terms energy: -50.817911 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -10.229 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: 0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -235.988586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.988586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.988586 (E_RNA) where: Base-Base interactions energy: -150.154 where: short stacking energy: -72.237 Base-Backbone interact. energy: -0.495 local terms energy: -85.339210 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -223.098607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.098607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.098607 (E_RNA) where: Base-Base interactions energy: -142.278 where: short stacking energy: -73.408 Base-Backbone interact. energy: -0.044 local terms energy: -80.776652 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -236.727854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.727854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.727854 (E_RNA) where: Base-Base interactions energy: -155.395 where: short stacking energy: -69.692 Base-Backbone interact. energy: -0.010 local terms energy: -81.322387 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -226.341795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.341795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.341795 (E_RNA) where: Base-Base interactions energy: -144.041 where: short stacking energy: -71.779 Base-Backbone interact. energy: 0.999 local terms energy: -83.300017 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -195.469531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.469531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.469531 (E_RNA) where: Base-Base interactions energy: -126.511 where: short stacking energy: -59.881 Base-Backbone interact. energy: -0.014 local terms energy: -68.943863 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -11.022 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -161.406381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.406381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.406381 (E_RNA) where: Base-Base interactions energy: -91.403 where: short stacking energy: -38.454 Base-Backbone interact. energy: -0.251 local terms energy: -69.751998 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -102.989129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.989129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.989129 (E_RNA) where: Base-Base interactions energy: -41.417 where: short stacking energy: -40.066 Base-Backbone interact. energy: -0.492 local terms energy: -61.080293 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -91.282085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.282085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.282085 (E_RNA) where: Base-Base interactions energy: -38.786 where: short stacking energy: -22.394 Base-Backbone interact. energy: -0.196 local terms energy: -52.299808 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -139.013304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.013304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.013304 (E_RNA) where: Base-Base interactions energy: -73.554 where: short stacking energy: -34.937 Base-Backbone interact. energy: -0.324 local terms energy: -65.135966 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -9.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -82.347018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.347018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.347018 (E_RNA) where: Base-Base interactions energy: -28.462 where: short stacking energy: -24.189 Base-Backbone interact. energy: -0.422 local terms energy: -53.463401 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -239.892085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.892085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.892085 (E_RNA) where: Base-Base interactions energy: -158.725 where: short stacking energy: -74.910 Base-Backbone interact. energy: -0.016 local terms energy: -81.151442 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -233.424105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.424105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.424105 (E_RNA) where: Base-Base interactions energy: -154.615 where: short stacking energy: -72.677 Base-Backbone interact. energy: 1.035 local terms energy: -79.844325 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -228.877059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.877059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.877059 (E_RNA) where: Base-Base interactions energy: -150.316 where: short stacking energy: -65.976 Base-Backbone interact. energy: -0.033 local terms energy: -78.527876 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -215.238967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.238967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.238967 (E_RNA) where: Base-Base interactions energy: -136.365 where: short stacking energy: -60.674 Base-Backbone interact. energy: -0.077 local terms energy: -78.796588 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -18.281 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: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -188.806041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.806041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.806041 (E_RNA) where: Base-Base interactions energy: -115.606 where: short stacking energy: -58.649 Base-Backbone interact. energy: -0.314 local terms energy: -72.886266 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -166.034769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.034769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.034769 (E_RNA) where: Base-Base interactions energy: -109.541 where: short stacking energy: -41.017 Base-Backbone interact. energy: -0.430 local terms energy: -56.063860 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -10.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -98.590106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.590106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.590106 (E_RNA) where: Base-Base interactions energy: -51.470 where: short stacking energy: -29.145 Base-Backbone interact. energy: 2.212 local terms energy: -49.332456 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -5.278 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: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -161.380527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.380527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.380527 (E_RNA) where: Base-Base interactions energy: -95.002 where: short stacking energy: -45.635 Base-Backbone interact. energy: -0.048 local terms energy: -66.330821 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -10.152 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -125.082929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.082929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.082929 (E_RNA) where: Base-Base interactions energy: -67.686 where: short stacking energy: -35.472 Base-Backbone interact. energy: -1.158 local terms energy: -56.238079 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -4.734 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: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -86.912686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.912686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.912686 (E_RNA) where: Base-Base interactions energy: -25.549 where: short stacking energy: -25.549 Base-Backbone interact. energy: -0.139 local terms energy: -61.224717 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -228.074177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.074177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.074177 (E_RNA) where: Base-Base interactions energy: -145.907 where: short stacking energy: -70.634 Base-Backbone interact. energy: -0.019 local terms energy: -82.148301 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -230.940579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.940579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.940579 (E_RNA) where: Base-Base interactions energy: -149.842 where: short stacking energy: -71.913 Base-Backbone interact. energy: -0.006 local terms energy: -81.092734 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -230.623747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.623747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.623747 (E_RNA) where: Base-Base interactions energy: -148.715 where: short stacking energy: -69.723 Base-Backbone interact. energy: -0.004 local terms energy: -81.904817 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -204.903162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.903162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.903162 (E_RNA) where: Base-Base interactions energy: -132.042 where: short stacking energy: -54.931 Base-Backbone interact. energy: -0.071 local terms energy: -72.789765 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -189.638145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.638145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.638145 (E_RNA) where: Base-Base interactions energy: -113.400 where: short stacking energy: -63.675 Base-Backbone interact. energy: -0.018 local terms energy: -76.220053 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -179.739243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.739243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.739243 (E_RNA) where: Base-Base interactions energy: -110.057 where: short stacking energy: -46.506 Base-Backbone interact. energy: -0.446 local terms energy: -69.236826 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -10.316 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: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -159.441658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.441658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.441658 (E_RNA) where: Base-Base interactions energy: -97.855 where: short stacking energy: -49.337 Base-Backbone interact. energy: -0.019 local terms energy: -61.567837 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -10.963 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: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -90.537120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.537120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.537120 (E_RNA) where: Base-Base interactions energy: -39.408 where: short stacking energy: -34.746 Base-Backbone interact. energy: 0.836 local terms energy: -51.965623 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -3.541 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -75.230952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.230952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.230952 (E_RNA) where: Base-Base interactions energy: -30.922 where: short stacking energy: -20.796 Base-Backbone interact. energy: -0.313 local terms energy: -43.995223 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -5.568 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: 1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -84.154652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.154652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.154652 (E_RNA) where: Base-Base interactions energy: -28.335 where: short stacking energy: -21.629 Base-Backbone interact. energy: 2.682 local terms energy: -58.502078 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -234.465583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.465583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.465583 (E_RNA) where: Base-Base interactions energy: -152.317 where: short stacking energy: -76.001 Base-Backbone interact. energy: -0.031 local terms energy: -82.117205 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -231.629264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.629264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.629264 (E_RNA) where: Base-Base interactions energy: -147.560 where: short stacking energy: -62.953 Base-Backbone interact. energy: -0.193 local terms energy: -83.875531 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -227.202406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.202406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.202406 (E_RNA) where: Base-Base interactions energy: -142.478 where: short stacking energy: -70.410 Base-Backbone interact. energy: -0.001 local terms energy: -84.723070 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -23.544 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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -185.618630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.618630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.618630 (E_RNA) where: Base-Base interactions energy: -119.659 where: short stacking energy: -51.392 Base-Backbone interact. energy: -0.811 local terms energy: -65.148280 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -204.381537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.381537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.381537 (E_RNA) where: Base-Base interactions energy: -137.651 where: short stacking energy: -66.577 Base-Backbone interact. energy: -0.127 local terms energy: -66.602881 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -148.935765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.935765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.935765 (E_RNA) where: Base-Base interactions energy: -86.856 where: short stacking energy: -36.814 Base-Backbone interact. energy: -0.612 local terms energy: -61.467647 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -129.847084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.847084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.847084 (E_RNA) where: Base-Base interactions energy: -68.505 where: short stacking energy: -23.245 Base-Backbone interact. energy: 1.396 local terms energy: -62.738282 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -90.340023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.340023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.340023 (E_RNA) where: Base-Base interactions energy: -43.460 where: short stacking energy: -33.347 Base-Backbone interact. energy: -0.288 local terms energy: -46.592141 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -10.932 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -74.629474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.629474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.629474 (E_RNA) where: Base-Base interactions energy: -15.989 where: short stacking energy: -17.571 Base-Backbone interact. energy: -0.092 local terms energy: -58.548920 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -82.865109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.865109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.865109 (E_RNA) where: Base-Base interactions energy: -34.196 where: short stacking energy: -30.609 Base-Backbone interact. energy: -0.130 local terms energy: -48.539669 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -238.978763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.978763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.978763 (E_RNA) where: Base-Base interactions energy: -151.526 where: short stacking energy: -68.417 Base-Backbone interact. energy: -0.247 local terms energy: -87.205527 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -239.899080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.899080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.899080 (E_RNA) where: Base-Base interactions energy: -154.846 where: short stacking energy: -74.490 Base-Backbone interact. energy: -0.001 local terms energy: -85.051661 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -225.120345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.120345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.120345 (E_RNA) where: Base-Base interactions energy: -140.726 where: short stacking energy: -62.695 Base-Backbone interact. energy: -0.001 local terms energy: -84.393579 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -184.398543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.398543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.398543 (E_RNA) where: Base-Base interactions energy: -112.674 where: short stacking energy: -53.872 Base-Backbone interact. energy: -0.135 local terms energy: -71.589673 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -10.178 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: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -174.056516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.056516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.056516 (E_RNA) where: Base-Base interactions energy: -104.653 where: short stacking energy: -44.675 Base-Backbone interact. energy: -0.794 local terms energy: -68.610114 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -13.536 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: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -191.591349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.591349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.591349 (E_RNA) where: Base-Base interactions energy: -114.386 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.133 local terms energy: -77.072841 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -92.319688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.319688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.319688 (E_RNA) where: Base-Base interactions energy: -34.395 where: short stacking energy: -23.228 Base-Backbone interact. energy: 1.101 local terms energy: -59.026067 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: 1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -119.304816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.304816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.304816 (E_RNA) where: Base-Base interactions energy: -64.568 where: short stacking energy: -28.060 Base-Backbone interact. energy: -0.268 local terms energy: -54.468656 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -83.997505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.997505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.997505 (E_RNA) where: Base-Base interactions energy: -26.013 where: short stacking energy: -26.013 Base-Backbone interact. energy: -0.142 local terms energy: -57.842106 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -9.414 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -80.625182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.625182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.625182 (E_RNA) where: Base-Base interactions energy: -30.732 where: short stacking energy: -29.197 Base-Backbone interact. energy: -0.126 local terms energy: -49.767195 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: 1.124 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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -239.065496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.065496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.065496 (E_RNA) where: Base-Base interactions energy: -154.216 where: short stacking energy: -73.293 Base-Backbone interact. energy: -0.363 local terms energy: -84.486374 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -234.566425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.566425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.566425 (E_RNA) where: Base-Base interactions energy: -156.115 where: short stacking energy: -66.821 Base-Backbone interact. energy: 0.033 local terms energy: -78.484720 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -22.286 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: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -235.904382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.904382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.904382 (E_RNA) where: Base-Base interactions energy: -157.949 where: short stacking energy: -81.357 Base-Backbone interact. energy: 1.308 local terms energy: -79.263529 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -189.954072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.954072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.954072 (E_RNA) where: Base-Base interactions energy: -119.462 where: short stacking energy: -53.813 Base-Backbone interact. energy: -0.476 local terms energy: -70.015701 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -12.408 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: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -165.194552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.194552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.194552 (E_RNA) where: Base-Base interactions energy: -96.004 where: short stacking energy: -49.450 Base-Backbone interact. energy: 0.509 local terms energy: -69.699328 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -163.965115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.965115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.965115 (E_RNA) where: Base-Base interactions energy: -98.786 where: short stacking energy: -46.046 Base-Backbone interact. energy: -0.101 local terms energy: -65.078139 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -7.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -160.220535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.220535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.220535 (E_RNA) where: Base-Base interactions energy: -91.472 where: short stacking energy: -49.335 Base-Backbone interact. energy: -0.020 local terms energy: -68.728387 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -17.010 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: 299 Temperature: 1.250000 Total energy: -112.162069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.162069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.162069 (E_RNA) where: Base-Base interactions energy: -60.919 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.067 local terms energy: -51.176778 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -8.944 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -88.694096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.694096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.694096 (E_RNA) where: Base-Base interactions energy: -43.625 where: short stacking energy: -22.221 Base-Backbone interact. energy: -0.335 local terms energy: -44.734407 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -9.010 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -78.455016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.455016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.455016 (E_RNA) where: Base-Base interactions energy: -23.578 where: short stacking energy: -17.968 Base-Backbone interact. energy: -0.468 local terms energy: -54.409190 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -239.045503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.045503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.045503 (E_RNA) where: Base-Base interactions energy: -166.774 where: short stacking energy: -72.397 Base-Backbone interact. energy: -0.029 local terms energy: -72.242801 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -1.475 tors. eta vs tors. theta energy: -21.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -242.287890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.287890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.287890 (E_RNA) where: Base-Base interactions energy: -159.357 where: short stacking energy: -82.525 Base-Backbone interact. energy: 0.605 local terms energy: -83.535355 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -24.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -226.517633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.517633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.517633 (E_RNA) where: Base-Base interactions energy: -144.444 where: short stacking energy: -69.956 Base-Backbone interact. energy: -0.092 local terms energy: -81.981076 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -208.276024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.276024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.276024 (E_RNA) where: Base-Base interactions energy: -129.973 where: short stacking energy: -63.159 Base-Backbone interact. energy: -0.196 local terms energy: -78.107344 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -205.080037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.080037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.080037 (E_RNA) where: Base-Base interactions energy: -126.844 where: short stacking energy: -63.154 Base-Backbone interact. energy: -0.769 local terms energy: -77.467154 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -164.271295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.271295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.271295 (E_RNA) where: Base-Base interactions energy: -111.100 where: short stacking energy: -51.656 Base-Backbone interact. energy: 0.576 local terms energy: -53.747439 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -4.012 tors. eta vs tors. theta energy: -10.194 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: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -153.502692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.502692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.502692 (E_RNA) where: Base-Base interactions energy: -85.394 where: short stacking energy: -41.406 Base-Backbone interact. energy: -0.024 local terms energy: -68.084725 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -82.121580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.121580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.121580 (E_RNA) where: Base-Base interactions energy: -27.326 where: short stacking energy: -22.030 Base-Backbone interact. energy: -0.187 local terms energy: -54.608503 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -3.296 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -87.226650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.226650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.226650 (E_RNA) where: Base-Base interactions energy: -26.240 where: short stacking energy: -26.882 Base-Backbone interact. energy: -0.152 local terms energy: -60.835138 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -78.494171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.494171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.494171 (E_RNA) where: Base-Base interactions energy: -23.434 where: short stacking energy: -23.434 Base-Backbone interact. energy: -0.156 local terms energy: -54.903277 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -10.776 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -241.003698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.003698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.003698 (E_RNA) where: Base-Base interactions energy: -158.221 where: short stacking energy: -70.614 Base-Backbone interact. energy: -0.343 local terms energy: -82.439348 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -234.377465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.377465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.377465 (E_RNA) where: Base-Base interactions energy: -153.054 where: short stacking energy: -64.836 Base-Backbone interact. energy: -0.147 local terms energy: -81.177059 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -224.736262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.736262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.736262 (E_RNA) where: Base-Base interactions energy: -150.151 where: short stacking energy: -66.530 Base-Backbone interact. energy: -0.048 local terms energy: -74.536901 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -212.077601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.077601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.077601 (E_RNA) where: Base-Base interactions energy: -129.708 where: short stacking energy: -60.546 Base-Backbone interact. energy: -0.139 local terms energy: -82.230278 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -212.836512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.836512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.836512 (E_RNA) where: Base-Base interactions energy: -137.892 where: short stacking energy: -62.535 Base-Backbone interact. energy: -0.024 local terms energy: -74.919922 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -175.261520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.261520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.261520 (E_RNA) where: Base-Base interactions energy: -109.805 where: short stacking energy: -58.574 Base-Backbone interact. energy: -0.018 local terms energy: -65.438122 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -12.404 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: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -159.103334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.103334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.103334 (E_RNA) where: Base-Base interactions energy: -94.849 where: short stacking energy: -49.352 Base-Backbone interact. energy: -0.103 local terms energy: -64.151099 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -115.943232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.943232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.943232 (E_RNA) where: Base-Base interactions energy: -59.135 where: short stacking energy: -18.479 Base-Backbone interact. energy: -0.822 local terms energy: -55.986377 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: 2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -84.100882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.100882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.100882 (E_RNA) where: Base-Base interactions energy: -39.559 where: short stacking energy: -24.083 Base-Backbone interact. energy: -0.715 local terms energy: -43.826752 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: 1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -79.639262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.639262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.639262 (E_RNA) where: Base-Base interactions energy: -24.778 where: short stacking energy: -15.829 Base-Backbone interact. energy: -0.020 local terms energy: -54.840982 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: 1.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -250.559320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.559320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.559320 (E_RNA) where: Base-Base interactions energy: -172.969 where: short stacking energy: -76.774 Base-Backbone interact. energy: -0.113 local terms energy: -77.477072 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -232.983258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.983258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.983258 (E_RNA) where: Base-Base interactions energy: -150.346 where: short stacking energy: -69.452 Base-Backbone interact. energy: -0.143 local terms energy: -82.495028 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -222.862435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.862435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.862435 (E_RNA) where: Base-Base interactions energy: -147.013 where: short stacking energy: -71.070 Base-Backbone interact. energy: -0.021 local terms energy: -75.828117 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -234.968020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.968020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.968020 (E_RNA) where: Base-Base interactions energy: -152.990 where: short stacking energy: -73.731 Base-Backbone interact. energy: -0.004 local terms energy: -81.974445 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -214.141714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.141714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.141714 (E_RNA) where: Base-Base interactions energy: -139.452 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.099 local terms energy: -74.591135 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -18.458 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: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -172.237190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.237190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.237190 (E_RNA) where: Base-Base interactions energy: -107.708 where: short stacking energy: -48.400 Base-Backbone interact. energy: -0.087 local terms energy: -64.441840 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -6.558 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -183.340600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.340600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.340600 (E_RNA) where: Base-Base interactions energy: -113.737 where: short stacking energy: -59.130 Base-Backbone interact. energy: -0.159 local terms energy: -69.444291 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -144.818095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.818095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.818095 (E_RNA) where: Base-Base interactions energy: -90.011 where: short stacking energy: -48.707 Base-Backbone interact. energy: -0.210 local terms energy: -54.597198 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -97.921345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.921345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.921345 (E_RNA) where: Base-Base interactions energy: -39.806 where: short stacking energy: -34.722 Base-Backbone interact. energy: -0.020 local terms energy: -58.095365 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -8.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -84.558163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.558163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.558163 (E_RNA) where: Base-Base interactions energy: -32.122 where: short stacking energy: -29.577 Base-Backbone interact. energy: -0.240 local terms energy: -52.195638 where: bonds (distance) C4'-P energy: -7.066 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -253.369996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.369996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.369996 (E_RNA) where: Base-Base interactions energy: -166.965 where: short stacking energy: -68.238 Base-Backbone interact. energy: -0.097 local terms energy: -86.307650 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -234.770499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.770499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.770499 (E_RNA) where: Base-Base interactions energy: -147.126 where: short stacking energy: -71.698 Base-Backbone interact. energy: -0.011 local terms energy: -87.633728 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -226.038712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.038712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.038712 (E_RNA) where: Base-Base interactions energy: -144.844 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.035 local terms energy: -81.159309 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -218.767945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.767945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767945 (E_RNA) where: Base-Base interactions energy: -135.885 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.196 local terms energy: -82.687660 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -216.353126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.353126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.353126 (E_RNA) where: Base-Base interactions energy: -140.598 where: short stacking energy: -72.165 Base-Backbone interact. energy: -0.045 local terms energy: -75.710529 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -22.335 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: 303 Temperature: 1.150000 Total energy: -177.929896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.929896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.929896 (E_RNA) where: Base-Base interactions energy: -113.151 where: short stacking energy: -53.242 Base-Backbone interact. energy: 0.029 local terms energy: -64.807179 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -172.110766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.110766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.110766 (E_RNA) where: Base-Base interactions energy: -97.883 where: short stacking energy: -50.381 Base-Backbone interact. energy: -0.073 local terms energy: -74.154664 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -165.885894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.885894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.885894 (E_RNA) where: Base-Base interactions energy: -102.547 where: short stacking energy: -48.676 Base-Backbone interact. energy: -0.096 local terms energy: -63.243354 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -11.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -91.860996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.860996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.860996 (E_RNA) where: Base-Base interactions energy: -35.628 where: short stacking energy: -35.628 Base-Backbone interact. energy: -0.003 local terms energy: -56.230236 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -3.810 tors. eta vs tors. theta energy: -3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -82.327723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.327723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.327723 (E_RNA) where: Base-Base interactions energy: -21.648 where: short stacking energy: -20.664 Base-Backbone interact. energy: -0.556 local terms energy: -60.123946 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -231.044561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.044561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.044561 (E_RNA) where: Base-Base interactions energy: -147.696 where: short stacking energy: -69.282 Base-Backbone interact. energy: -0.005 local terms energy: -83.344064 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -239.494140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.494140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.494140 (E_RNA) where: Base-Base interactions energy: -161.841 where: short stacking energy: -68.117 Base-Backbone interact. energy: 0.484 local terms energy: -78.137401 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -215.497281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.497281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.497281 (E_RNA) where: Base-Base interactions energy: -139.843 where: short stacking energy: -65.215 Base-Backbone interact. energy: -0.099 local terms energy: -75.555543 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -19.649 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: 304 Temperature: 1.050000 Total energy: -216.963291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.963291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.963291 (E_RNA) where: Base-Base interactions energy: -138.714 where: short stacking energy: -55.716 Base-Backbone interact. energy: -0.033 local terms energy: -78.216261 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -10.976 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: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -210.369411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.369411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.369411 (E_RNA) where: Base-Base interactions energy: -135.500 where: short stacking energy: -62.438 Base-Backbone interact. energy: -0.004 local terms energy: -74.864482 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -171.468628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.468628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.468628 (E_RNA) where: Base-Base interactions energy: -108.598 where: short stacking energy: -53.869 Base-Backbone interact. energy: -0.015 local terms energy: -62.855646 where: bonds (distance) C4'-P energy: -8.531 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -170.065394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.065394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.065394 (E_RNA) where: Base-Base interactions energy: -104.116 where: short stacking energy: -53.929 Base-Backbone interact. energy: -0.262 local terms energy: -65.687091 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -150.740163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.740163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.740163 (E_RNA) where: Base-Base interactions energy: -84.426 where: short stacking energy: -36.538 Base-Backbone interact. energy: -0.231 local terms energy: -66.082504 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -91.837019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.837019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.837019 (E_RNA) where: Base-Base interactions energy: -35.388 where: short stacking energy: -20.894 Base-Backbone interact. energy: -0.114 local terms energy: -56.335730 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: 0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -87.823145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.823145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.823145 (E_RNA) where: Base-Base interactions energy: -29.004 where: short stacking energy: -28.998 Base-Backbone interact. energy: -0.032 local terms energy: -58.786842 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -226.282891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.282891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.282891 (E_RNA) where: Base-Base interactions energy: -147.128 where: short stacking energy: -67.016 Base-Backbone interact. energy: -0.044 local terms energy: -79.111079 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -233.563750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.563750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.563750 (E_RNA) where: Base-Base interactions energy: -152.360 where: short stacking energy: -72.733 Base-Backbone interact. energy: -0.015 local terms energy: -81.188861 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -227.801122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.801122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.801122 (E_RNA) where: Base-Base interactions energy: -140.433 where: short stacking energy: -65.139 Base-Backbone interact. energy: -0.001 local terms energy: -87.367097 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -21.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -191.600195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.600195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.600195 (E_RNA) where: Base-Base interactions energy: -123.956 where: short stacking energy: -52.720 Base-Backbone interact. energy: -0.012 local terms energy: -67.631888 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -214.223148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.223148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.223148 (E_RNA) where: Base-Base interactions energy: -132.061 where: short stacking energy: -60.647 Base-Backbone interact. energy: -0.010 local terms energy: -82.152522 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -173.311044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.311044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.311044 (E_RNA) where: Base-Base interactions energy: -111.990 where: short stacking energy: -49.653 Base-Backbone interact. energy: -0.715 local terms energy: -60.606748 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -159.185336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.185336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.185336 (E_RNA) where: Base-Base interactions energy: -99.452 where: short stacking energy: -42.646 Base-Backbone interact. energy: 0.393 local terms energy: -60.126430 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -146.901973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.901973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.901973 (E_RNA) where: Base-Base interactions energy: -83.695 where: short stacking energy: -37.436 Base-Backbone interact. energy: -0.180 local terms energy: -63.027020 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -85.340716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.340716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.340716 (E_RNA) where: Base-Base interactions energy: -37.607 where: short stacking energy: -28.801 Base-Backbone interact. energy: -0.138 local terms energy: -47.595944 where: bonds (distance) C4'-P energy: -10.420 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -78.114197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.114197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.114197 (E_RNA) where: Base-Base interactions energy: -32.307 where: short stacking energy: -22.654 Base-Backbone interact. energy: -0.120 local terms energy: -45.687675 where: bonds (distance) C4'-P energy: -10.507 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -242.699836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.699836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.699836 (E_RNA) where: Base-Base interactions energy: -159.178 where: short stacking energy: -73.677 Base-Backbone interact. energy: -0.007 local terms energy: -83.514594 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -20.962 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -226.574904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.574904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.574904 (E_RNA) where: Base-Base interactions energy: -157.133 where: short stacking energy: -71.910 Base-Backbone interact. energy: -0.046 local terms energy: -69.396209 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -21.118 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: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -223.896979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.896979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.896979 (E_RNA) where: Base-Base interactions energy: -154.185 where: short stacking energy: -75.640 Base-Backbone interact. energy: -0.076 local terms energy: -69.635944 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -214.395601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.395601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.395601 (E_RNA) where: Base-Base interactions energy: -133.143 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.003 local terms energy: -81.249753 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -18.235 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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -188.016898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.016898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.016898 (E_RNA) where: Base-Base interactions energy: -111.617 where: short stacking energy: -58.356 Base-Backbone interact. energy: -0.010 local terms energy: -76.390324 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -201.335553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.335553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.335553 (E_RNA) where: Base-Base interactions energy: -134.781 where: short stacking energy: -65.491 Base-Backbone interact. energy: -0.018 local terms energy: -66.536213 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -10.803 flat angles C4'-P-C4' energy: -9.490 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -158.115840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.115840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.115840 (E_RNA) where: Base-Base interactions energy: -102.094 where: short stacking energy: -41.603 Base-Backbone interact. energy: -0.421 local terms energy: -55.601263 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -10.344 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -156.067590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.067590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.067590 (E_RNA) where: Base-Base interactions energy: -96.404 where: short stacking energy: -52.265 Base-Backbone interact. energy: -0.005 local terms energy: -59.658405 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -3.618 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -87.092124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.092124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.092124 (E_RNA) where: Base-Base interactions energy: -32.277 where: short stacking energy: -23.250 Base-Backbone interact. energy: -0.447 local terms energy: -54.368170 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -77.683215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.683215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.683215 (E_RNA) where: Base-Base interactions energy: -27.665 where: short stacking energy: -19.820 Base-Backbone interact. energy: -0.187 local terms energy: -49.831026 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: 1.628 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: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -240.251458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.251458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.251458 (E_RNA) where: Base-Base interactions energy: -157.931 where: short stacking energy: -73.149 Base-Backbone interact. energy: -0.042 local terms energy: -82.278252 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -233.603707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.603707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.603707 (E_RNA) where: Base-Base interactions energy: -157.045 where: short stacking energy: -65.970 Base-Backbone interact. energy: -0.078 local terms energy: -76.481111 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -223.120795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.120795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.120795 (E_RNA) where: Base-Base interactions energy: -141.323 where: short stacking energy: -57.482 Base-Backbone interact. energy: -0.054 local terms energy: -81.744105 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -203.966449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.966449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.966449 (E_RNA) where: Base-Base interactions energy: -134.268 where: short stacking energy: -68.344 Base-Backbone interact. energy: -0.005 local terms energy: -69.693093 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -5.568 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: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -185.277132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.277132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.277132 (E_RNA) where: Base-Base interactions energy: -112.350 where: short stacking energy: -49.657 Base-Backbone interact. energy: -0.043 local terms energy: -72.883669 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -11.860 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: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -170.675893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.675893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.675893 (E_RNA) where: Base-Base interactions energy: -108.739 where: short stacking energy: -48.296 Base-Backbone interact. energy: -0.835 local terms energy: -61.102225 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -152.261044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.261044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.261044 (E_RNA) where: Base-Base interactions energy: -94.451 where: short stacking energy: -50.201 Base-Backbone interact. energy: -0.013 local terms energy: -57.796337 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -9.519 flat angles P-C4'-P energy: -3.920 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: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -159.332649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.332649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.332649 (E_RNA) where: Base-Base interactions energy: -94.944 where: short stacking energy: -44.546 Base-Backbone interact. energy: -0.220 local terms energy: -64.168906 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -84.000830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.000830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.000830 (E_RNA) where: Base-Base interactions energy: -28.582 where: short stacking energy: -28.582 Base-Backbone interact. energy: -0.015 local terms energy: -55.403763 where: bonds (distance) C4'-P energy: -10.399 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -1.769 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -73.236423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.236423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.236423 (E_RNA) where: Base-Base interactions energy: -26.349 where: short stacking energy: -15.249 Base-Backbone interact. energy: 3.690 local terms energy: -50.577906 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: 2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -238.508265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.508265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.508265 (E_RNA) where: Base-Base interactions energy: -150.775 where: short stacking energy: -70.106 Base-Backbone interact. energy: -0.002 local terms energy: -87.732180 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -236.976765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.976765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.976765 (E_RNA) where: Base-Base interactions energy: -154.743 where: short stacking energy: -74.152 Base-Backbone interact. energy: -0.034 local terms energy: -82.199757 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -223.307815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.307815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.307815 (E_RNA) where: Base-Base interactions energy: -140.396 where: short stacking energy: -67.108 Base-Backbone interact. energy: 0.716 local terms energy: -83.627520 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -20.570 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: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -223.871082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.871082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.871082 (E_RNA) where: Base-Base interactions energy: -142.609 where: short stacking energy: -71.366 Base-Backbone interact. energy: -0.069 local terms energy: -81.192523 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -190.843881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.843881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.843881 (E_RNA) where: Base-Base interactions energy: -123.495 where: short stacking energy: -55.254 Base-Backbone interact. energy: -0.169 local terms energy: -67.180065 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -12.033 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: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -193.147476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.147476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.147476 (E_RNA) where: Base-Base interactions energy: -129.616 where: short stacking energy: -49.556 Base-Backbone interact. energy: -0.017 local terms energy: -63.514288 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -11.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -154.628159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.628159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.628159 (E_RNA) where: Base-Base interactions energy: -97.618 where: short stacking energy: -41.454 Base-Backbone interact. energy: -0.303 local terms energy: -56.707814 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -157.227557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.227557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.227557 (E_RNA) where: Base-Base interactions energy: -100.197 where: short stacking energy: -40.701 Base-Backbone interact. energy: 0.251 local terms energy: -57.281172 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -10.857 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -92.509845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.509845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.509845 (E_RNA) where: Base-Base interactions energy: -32.760 where: short stacking energy: -27.622 Base-Backbone interact. energy: -0.130 local terms energy: -59.620012 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -76.479139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.479139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.479139 (E_RNA) where: Base-Base interactions energy: -32.974 where: short stacking energy: -19.855 Base-Backbone interact. energy: -0.390 local terms energy: -43.114929 where: bonds (distance) C4'-P energy: -8.352 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: 1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -246.273047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.273047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.273047 (E_RNA) where: Base-Base interactions energy: -157.795 where: short stacking energy: -79.196 Base-Backbone interact. energy: -0.003 local terms energy: -88.475504 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -232.246957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.246957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.246957 (E_RNA) where: Base-Base interactions energy: -145.355 where: short stacking energy: -71.790 Base-Backbone interact. energy: -0.714 local terms energy: -86.177616 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -21.677 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -223.691424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.691424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.691424 (E_RNA) where: Base-Base interactions energy: -142.219 where: short stacking energy: -63.402 Base-Backbone interact. energy: 0.277 local terms energy: -81.749628 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -219.308846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.308846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.308846 (E_RNA) where: Base-Base interactions energy: -137.090 where: short stacking energy: -71.022 Base-Backbone interact. energy: -0.001 local terms energy: -82.217516 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -194.988960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.988960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.988960 (E_RNA) where: Base-Base interactions energy: -124.888 where: short stacking energy: -66.745 Base-Backbone interact. energy: -0.032 local terms energy: -70.068993 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -167.240144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.240144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.240144 (E_RNA) where: Base-Base interactions energy: -94.826 where: short stacking energy: -45.298 Base-Backbone interact. energy: -0.061 local terms energy: -72.353895 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -10.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -180.767433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.767433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.767433 (E_RNA) where: Base-Base interactions energy: -110.432 where: short stacking energy: -47.413 Base-Backbone interact. energy: -0.088 local terms energy: -70.247584 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -11.613 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: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -185.539776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.539776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.539776 (E_RNA) where: Base-Base interactions energy: -117.211 where: short stacking energy: -54.232 Base-Backbone interact. energy: -0.160 local terms energy: -68.168832 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -16.733 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: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -83.512735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.512735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.512735 (E_RNA) where: Base-Base interactions energy: -31.333 where: short stacking energy: -30.503 Base-Backbone interact. energy: -0.318 local terms energy: -51.861967 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -6.007 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: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -90.208455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.208455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.208455 (E_RNA) where: Base-Base interactions energy: -47.494 where: short stacking energy: -36.788 Base-Backbone interact. energy: -0.039 local terms energy: -42.675658 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -3.720 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -235.416337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.416337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.416337 (E_RNA) where: Base-Base interactions energy: -153.463 where: short stacking energy: -79.504 Base-Backbone interact. energy: -0.002 local terms energy: -81.951350 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -236.626972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.626972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.626972 (E_RNA) where: Base-Base interactions energy: -152.809 where: short stacking energy: -67.385 Base-Backbone interact. energy: -0.024 local terms energy: -83.794301 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -24.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -227.116691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.116691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.116691 (E_RNA) where: Base-Base interactions energy: -144.596 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.023 local terms energy: -82.498018 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -213.515629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.515629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.515629 (E_RNA) where: Base-Base interactions energy: -142.504 where: short stacking energy: -65.890 Base-Backbone interact. energy: 0.919 local terms energy: -71.929987 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -17.489 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: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -174.491306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.491306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.491306 (E_RNA) where: Base-Base interactions energy: -108.498 where: short stacking energy: -49.146 Base-Backbone interact. energy: -0.815 local terms energy: -65.178514 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -3.420 tors. eta vs tors. theta energy: -11.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -174.838840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.838840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.838840 (E_RNA) where: Base-Base interactions energy: -111.602 where: short stacking energy: -61.151 Base-Backbone interact. energy: -0.001 local terms energy: -63.236111 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -171.205381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.205381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.205381 (E_RNA) where: Base-Base interactions energy: -95.575 where: short stacking energy: -52.536 Base-Backbone interact. energy: -0.175 local terms energy: -75.455507 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -12.241 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: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -155.989600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.989600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.989600 (E_RNA) where: Base-Base interactions energy: -100.201 where: short stacking energy: -43.281 Base-Backbone interact. energy: -0.299 local terms energy: -55.490131 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -11.628 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: 310 Temperature: 1.300000 Total energy: -95.018997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.018997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.018997 (E_RNA) where: Base-Base interactions energy: -40.176 where: short stacking energy: -38.975 Base-Backbone interact. energy: -0.004 local terms energy: -54.839345 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -73.402621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.402621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.402621 (E_RNA) where: Base-Base interactions energy: -32.691 where: short stacking energy: -28.872 Base-Backbone interact. energy: -0.029 local terms energy: -40.682218 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -7.653 flat angles P-C4'-P energy: -6.541 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: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -233.827988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.827988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.827988 (E_RNA) where: Base-Base interactions energy: -144.996 where: short stacking energy: -70.037 Base-Backbone interact. energy: -0.026 local terms energy: -88.806390 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -228.581071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.581071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.581071 (E_RNA) where: Base-Base interactions energy: -142.305 where: short stacking energy: -71.546 Base-Backbone interact. energy: -0.010 local terms energy: -86.266371 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -21.613 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: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -230.605173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.605173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.605173 (E_RNA) where: Base-Base interactions energy: -150.809 where: short stacking energy: -68.818 Base-Backbone interact. energy: -0.116 local terms energy: -79.679706 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -218.371338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.371338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.371338 (E_RNA) where: Base-Base interactions energy: -139.803 where: short stacking energy: -64.997 Base-Backbone interact. energy: -0.040 local terms energy: -78.528254 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -191.327703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.327703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.327703 (E_RNA) where: Base-Base interactions energy: -123.897 where: short stacking energy: -56.652 Base-Backbone interact. energy: -0.238 local terms energy: -67.192557 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -168.803952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.803952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.803952 (E_RNA) where: Base-Base interactions energy: -112.395 where: short stacking energy: -54.490 Base-Backbone interact. energy: -0.164 local terms energy: -56.244645 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -9.369 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -180.202538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.202538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.202538 (E_RNA) where: Base-Base interactions energy: -110.543 where: short stacking energy: -56.259 Base-Backbone interact. energy: -0.155 local terms energy: -69.503869 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -96.109444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.109444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.109444 (E_RNA) where: Base-Base interactions energy: -40.598 where: short stacking energy: -33.061 Base-Backbone interact. energy: -0.582 local terms energy: -54.929513 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -3.062 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -144.341844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.341844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.341844 (E_RNA) where: Base-Base interactions energy: -84.574 where: short stacking energy: -30.369 Base-Backbone interact. energy: -0.135 local terms energy: -59.632747 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -78.349965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.349965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.349965 (E_RNA) where: Base-Base interactions energy: -27.103 where: short stacking energy: -18.571 Base-Backbone interact. energy: -0.364 local terms energy: -50.882372 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -241.533576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.533576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.533576 (E_RNA) where: Base-Base interactions energy: -156.846 where: short stacking energy: -78.126 Base-Backbone interact. energy: -0.052 local terms energy: -84.635104 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -23.266 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: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -245.886742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.886742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.886742 (E_RNA) where: Base-Base interactions energy: -170.190 where: short stacking energy: -68.725 Base-Backbone interact. energy: -0.039 local terms energy: -75.657915 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -237.683817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.683817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.683817 (E_RNA) where: Base-Base interactions energy: -151.802 where: short stacking energy: -75.275 Base-Backbone interact. energy: -0.242 local terms energy: -85.639638 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -24.617 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: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -228.173886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.173886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.173886 (E_RNA) where: Base-Base interactions energy: -141.648 where: short stacking energy: -74.687 Base-Backbone interact. energy: -0.002 local terms energy: -86.523732 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -190.645193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.645193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.645193 (E_RNA) where: Base-Base interactions energy: -117.245 where: short stacking energy: -57.816 Base-Backbone interact. energy: 0.594 local terms energy: -73.994513 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -161.446670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.446670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.446670 (E_RNA) where: Base-Base interactions energy: -94.785 where: short stacking energy: -46.214 Base-Backbone interact. energy: 0.559 local terms energy: -67.221337 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -9.664 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: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -167.775723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.775723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.775723 (E_RNA) where: Base-Base interactions energy: -98.841 where: short stacking energy: -41.339 Base-Backbone interact. energy: -0.172 local terms energy: -68.763271 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -101.893654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.893654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.893654 (E_RNA) where: Base-Base interactions energy: -40.866 where: short stacking energy: -40.866 Base-Backbone interact. energy: -0.004 local terms energy: -61.024395 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -99.451173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.451173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.451173 (E_RNA) where: Base-Base interactions energy: -54.744 where: short stacking energy: -22.275 Base-Backbone interact. energy: -1.308 local terms energy: -43.399910 where: bonds (distance) C4'-P energy: -10.524 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -7.617 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: 3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -77.283095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.283095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.283095 (E_RNA) where: Base-Base interactions energy: -32.055 where: short stacking energy: -29.876 Base-Backbone interact. energy: -0.572 local terms energy: -44.656820 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -2.273 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -234.042116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.042116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.042116 (E_RNA) where: Base-Base interactions energy: -152.254 where: short stacking energy: -73.143 Base-Backbone interact. energy: -0.000 local terms energy: -81.787307 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -231.877354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.877354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.877354 (E_RNA) where: Base-Base interactions energy: -147.595 where: short stacking energy: -72.006 Base-Backbone interact. energy: -0.106 local terms energy: -84.175936 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -20.411 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -237.414847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.414847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.414847 (E_RNA) where: Base-Base interactions energy: -157.911 where: short stacking energy: -64.761 Base-Backbone interact. energy: -0.062 local terms energy: -79.442145 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -188.575235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.575235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.575235 (E_RNA) where: Base-Base interactions energy: -117.763 where: short stacking energy: -60.001 Base-Backbone interact. energy: 0.079 local terms energy: -70.890774 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -203.506075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.506075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.506075 (E_RNA) where: Base-Base interactions energy: -133.209 where: short stacking energy: -61.774 Base-Backbone interact. energy: -0.016 local terms energy: -70.281159 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -181.289152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.289152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.289152 (E_RNA) where: Base-Base interactions energy: -106.852 where: short stacking energy: -49.471 Base-Backbone interact. energy: -1.084 local terms energy: -73.353676 where: bonds (distance) C4'-P energy: -9.921 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -14.600 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: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -136.749794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.749794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.749794 (E_RNA) where: Base-Base interactions energy: -80.057 where: short stacking energy: -37.446 Base-Backbone interact. energy: -0.326 local terms energy: -56.366220 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -9.526 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: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -88.612721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.612721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.612721 (E_RNA) where: Base-Base interactions energy: -27.712 where: short stacking energy: -16.016 Base-Backbone interact. energy: -0.167 local terms energy: -60.733956 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -88.306617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.306617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.306617 (E_RNA) where: Base-Base interactions energy: -30.551 where: short stacking energy: -29.602 Base-Backbone interact. energy: 0.768 local terms energy: -58.523055 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: 0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -78.971640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.971640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.971640 (E_RNA) where: Base-Base interactions energy: -28.133 where: short stacking energy: -10.702 Base-Backbone interact. energy: -0.156 local terms energy: -50.683315 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -9.302 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -243.848082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.848082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.848082 (E_RNA) where: Base-Base interactions energy: -159.128 where: short stacking energy: -66.042 Base-Backbone interact. energy: -0.101 local terms energy: -84.619040 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -229.326158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.326158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.326158 (E_RNA) where: Base-Base interactions energy: -146.276 where: short stacking energy: -74.441 Base-Backbone interact. energy: -0.002 local terms energy: -83.048476 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -233.196441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.196441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.196441 (E_RNA) where: Base-Base interactions energy: -152.040 where: short stacking energy: -64.884 Base-Backbone interact. energy: -0.084 local terms energy: -81.072440 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -20.602 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: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -177.632902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.632902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.632902 (E_RNA) where: Base-Base interactions energy: -110.989 where: short stacking energy: -44.584 Base-Backbone interact. energy: -0.436 local terms energy: -66.207655 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -10.278 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: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -193.643016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.643016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.643016 (E_RNA) where: Base-Base interactions energy: -121.532 where: short stacking energy: -56.670 Base-Backbone interact. energy: -0.256 local terms energy: -71.854938 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -168.683775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.683775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.683775 (E_RNA) where: Base-Base interactions energy: -104.702 where: short stacking energy: -56.727 Base-Backbone interact. energy: -0.369 local terms energy: -63.612839 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -12.438 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -160.933498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.933498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.933498 (E_RNA) where: Base-Base interactions energy: -96.587 where: short stacking energy: -53.284 Base-Backbone interact. energy: -0.595 local terms energy: -63.751073 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -112.712800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.712800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.712800 (E_RNA) where: Base-Base interactions energy: -51.241 where: short stacking energy: -26.984 Base-Backbone interact. energy: -0.263 local terms energy: -61.208635 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -102.022082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.022082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.022082 (E_RNA) where: Base-Base interactions energy: -49.878 where: short stacking energy: -27.001 Base-Backbone interact. energy: -0.220 local terms energy: -51.923772 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -5.383 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: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -95.542653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.542653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.542653 (E_RNA) where: Base-Base interactions energy: -52.072 where: short stacking energy: -21.702 Base-Backbone interact. energy: -0.545 local terms energy: -42.925152 where: bonds (distance) C4'-P energy: -8.801 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -10.647 flat angles P-C4'-P energy: -11.074 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: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -248.723114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.723114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.723114 (E_RNA) where: Base-Base interactions energy: -169.611 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.079 local terms energy: -79.032956 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -19.963 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: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -222.069109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.069109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.069109 (E_RNA) where: Base-Base interactions energy: -142.650 where: short stacking energy: -68.490 Base-Backbone interact. energy: -0.153 local terms energy: -79.266645 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -221.268296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.268296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.268296 (E_RNA) where: Base-Base interactions energy: -147.644 where: short stacking energy: -72.763 Base-Backbone interact. energy: -0.184 local terms energy: -73.440106 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -215.987321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.987321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.987321 (E_RNA) where: Base-Base interactions energy: -141.666 where: short stacking energy: -60.767 Base-Backbone interact. energy: -0.342 local terms energy: -73.979991 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -166.169867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.169867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.169867 (E_RNA) where: Base-Base interactions energy: -98.938 where: short stacking energy: -56.237 Base-Backbone interact. energy: -0.444 local terms energy: -66.787640 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -9.477 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -167.770756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.770756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.770756 (E_RNA) where: Base-Base interactions energy: -103.590 where: short stacking energy: -46.819 Base-Backbone interact. energy: 0.320 local terms energy: -64.500802 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -7.691 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: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -165.205555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.205555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.205555 (E_RNA) where: Base-Base interactions energy: -100.155 where: short stacking energy: -50.247 Base-Backbone interact. energy: -0.002 local terms energy: -65.048249 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -146.525454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.525454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.525454 (E_RNA) where: Base-Base interactions energy: -83.111 where: short stacking energy: -39.550 Base-Backbone interact. energy: 0.923 local terms energy: -64.337426 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -88.470511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.470511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.470511 (E_RNA) where: Base-Base interactions energy: -43.946 where: short stacking energy: -29.148 Base-Backbone interact. energy: 0.241 local terms energy: -44.765802 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -85.239610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.239610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.239610 (E_RNA) where: Base-Base interactions energy: -32.593 where: short stacking energy: -30.418 Base-Backbone interact. energy: -0.041 local terms energy: -52.605003 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -6.540 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -242.943578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.943578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.943578 (E_RNA) where: Base-Base interactions energy: -159.323 where: short stacking energy: -68.402 Base-Backbone interact. energy: -0.005 local terms energy: -83.615322 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -225.169267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.169267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.169267 (E_RNA) where: Base-Base interactions energy: -138.146 where: short stacking energy: -66.718 Base-Backbone interact. energy: -0.004 local terms energy: -87.019878 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -219.669310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.669310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.669310 (E_RNA) where: Base-Base interactions energy: -135.169 where: short stacking energy: -68.079 Base-Backbone interact. energy: -0.025 local terms energy: -84.475324 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -210.249123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.249123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.249123 (E_RNA) where: Base-Base interactions energy: -133.880 where: short stacking energy: -52.221 Base-Backbone interact. energy: -0.110 local terms energy: -76.259364 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -182.264552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.264552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.264552 (E_RNA) where: Base-Base interactions energy: -116.679 where: short stacking energy: -54.125 Base-Backbone interact. energy: 0.857 local terms energy: -66.442581 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -169.164059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.164059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.164059 (E_RNA) where: Base-Base interactions energy: -107.364 where: short stacking energy: -49.413 Base-Backbone interact. energy: -0.128 local terms energy: -61.671501 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -158.746600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.746600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.746600 (E_RNA) where: Base-Base interactions energy: -92.674 where: short stacking energy: -43.966 Base-Backbone interact. energy: -0.027 local terms energy: -66.044796 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -10.033 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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -143.235788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.235788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.235788 (E_RNA) where: Base-Base interactions energy: -86.559 where: short stacking energy: -38.239 Base-Backbone interact. energy: -0.762 local terms energy: -55.914801 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -10.985 flat angles C4'-P-C4' energy: -10.763 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -11.004 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -91.237085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.237085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.237085 (E_RNA) where: Base-Base interactions energy: -35.017 where: short stacking energy: -28.736 Base-Backbone interact. energy: -1.538 local terms energy: -54.681642 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -79.889047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.889047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.889047 (E_RNA) where: Base-Base interactions energy: -27.289 where: short stacking energy: -27.289 Base-Backbone interact. energy: -0.050 local terms energy: -52.550083 where: bonds (distance) C4'-P energy: -6.585 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -240.934344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.934344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.934344 (E_RNA) where: Base-Base interactions energy: -151.779 where: short stacking energy: -78.720 Base-Backbone interact. energy: 0.270 local terms energy: -89.425023 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -26.225 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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -218.472780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.472780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.472780 (E_RNA) where: Base-Base interactions energy: -132.783 where: short stacking energy: -64.207 Base-Backbone interact. energy: 1.276 local terms energy: -86.965785 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -217.382937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.382937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.382937 (E_RNA) where: Base-Base interactions energy: -141.323 where: short stacking energy: -67.528 Base-Backbone interact. energy: -0.007 local terms energy: -76.052217 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -225.337226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.337226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.337226 (E_RNA) where: Base-Base interactions energy: -148.839 where: short stacking energy: -71.093 Base-Backbone interact. energy: -0.025 local terms energy: -76.472822 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -168.794222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.794222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.794222 (E_RNA) where: Base-Base interactions energy: -102.947 where: short stacking energy: -46.073 Base-Backbone interact. energy: -0.138 local terms energy: -65.709669 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -159.736687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.736687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.736687 (E_RNA) where: Base-Base interactions energy: -93.565 where: short stacking energy: -45.874 Base-Backbone interact. energy: -0.065 local terms energy: -66.106337 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -10.313 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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -157.885217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.885217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.885217 (E_RNA) where: Base-Base interactions energy: -99.191 where: short stacking energy: -50.197 Base-Backbone interact. energy: 1.317 local terms energy: -60.011465 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: -10.136 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: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -171.428896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.428896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.428896 (E_RNA) where: Base-Base interactions energy: -106.550 where: short stacking energy: -45.137 Base-Backbone interact. energy: -0.732 local terms energy: -64.147095 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -86.421569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.421569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.421569 (E_RNA) where: Base-Base interactions energy: -26.362 where: short stacking energy: -26.362 Base-Backbone interact. energy: -0.124 local terms energy: -59.935150 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -82.290815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.290815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.290815 (E_RNA) where: Base-Base interactions energy: -29.621 where: short stacking energy: -26.832 Base-Backbone interact. energy: -0.032 local terms energy: -52.637292 where: bonds (distance) C4'-P energy: -5.084 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -223.766103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.766103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.766103 (E_RNA) where: Base-Base interactions energy: -142.040 where: short stacking energy: -68.874 Base-Backbone interact. energy: -0.094 local terms energy: -81.631874 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -232.055632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.055632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.055632 (E_RNA) where: Base-Base interactions energy: -147.190 where: short stacking energy: -71.231 Base-Backbone interact. energy: -0.060 local terms energy: -84.805576 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -227.183637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.183637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.183637 (E_RNA) where: Base-Base interactions energy: -144.372 where: short stacking energy: -69.284 Base-Backbone interact. energy: -0.003 local terms energy: -82.808195 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -216.786379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.786379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.786379 (E_RNA) where: Base-Base interactions energy: -137.440 where: short stacking energy: -74.185 Base-Backbone interact. energy: -0.002 local terms energy: -79.344396 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -19.136 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: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -178.492952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.492952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.492952 (E_RNA) where: Base-Base interactions energy: -103.551 where: short stacking energy: -50.892 Base-Backbone interact. energy: 0.189 local terms energy: -75.131069 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -12.162 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: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -153.175343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.175343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.175343 (E_RNA) where: Base-Base interactions energy: -96.065 where: short stacking energy: -38.075 Base-Backbone interact. energy: -0.097 local terms energy: -57.013151 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -182.459558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.459558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.459558 (E_RNA) where: Base-Base interactions energy: -126.248 where: short stacking energy: -54.983 Base-Backbone interact. energy: -0.132 local terms energy: -56.079049 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -9.252 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -8.515 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: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -143.605942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.605942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.605942 (E_RNA) where: Base-Base interactions energy: -82.170 where: short stacking energy: -39.475 Base-Backbone interact. energy: -0.035 local terms energy: -61.400685 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -95.898039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.898039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.898039 (E_RNA) where: Base-Base interactions energy: -39.309 where: short stacking energy: -30.273 Base-Backbone interact. energy: -0.827 local terms energy: -55.762489 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -2.697 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -80.271594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.271594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.271594 (E_RNA) where: Base-Base interactions energy: -22.294 where: short stacking energy: -22.294 Base-Backbone interact. energy: -0.167 local terms energy: -57.810071 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -230.226001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.226001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.226001 (E_RNA) where: Base-Base interactions energy: -145.650 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.036 local terms energy: -84.540229 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -236.404684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.404684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.404684 (E_RNA) where: Base-Base interactions energy: -158.229 where: short stacking energy: -75.266 Base-Backbone interact. energy: -0.053 local terms energy: -78.122999 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -228.619751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.619751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.619751 (E_RNA) where: Base-Base interactions energy: -144.745 where: short stacking energy: -70.119 Base-Backbone interact. energy: -0.518 local terms energy: -83.356026 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -209.740434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.740434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.740434 (E_RNA) where: Base-Base interactions energy: -135.556 where: short stacking energy: -57.359 Base-Backbone interact. energy: -0.045 local terms energy: -74.139842 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -13.377 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: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -181.254136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.254136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.254136 (E_RNA) where: Base-Base interactions energy: -110.098 where: short stacking energy: -56.033 Base-Backbone interact. energy: -0.540 local terms energy: -70.616630 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -205.927260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.927260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.927260 (E_RNA) where: Base-Base interactions energy: -143.154 where: short stacking energy: -50.991 Base-Backbone interact. energy: 1.226 local terms energy: -64.000161 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -160.350985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.350985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.350985 (E_RNA) where: Base-Base interactions energy: -96.927 where: short stacking energy: -43.266 Base-Backbone interact. energy: -0.173 local terms energy: -63.250016 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -149.660643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.660643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.660643 (E_RNA) where: Base-Base interactions energy: -86.543 where: short stacking energy: -47.810 Base-Backbone interact. energy: -0.115 local terms energy: -63.002736 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -14.100 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: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -93.233233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.233233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.233233 (E_RNA) where: Base-Base interactions energy: -33.128 where: short stacking energy: -22.723 Base-Backbone interact. energy: -0.207 local terms energy: -59.898006 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -74.486765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.486765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.486765 (E_RNA) where: Base-Base interactions energy: -35.394 where: short stacking energy: -29.311 Base-Backbone interact. energy: -0.066 local terms energy: -39.026891 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -8.524 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -237.457516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.457516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.457516 (E_RNA) where: Base-Base interactions energy: -160.621 where: short stacking energy: -74.737 Base-Backbone interact. energy: -0.066 local terms energy: -76.771123 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -233.046507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.046507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.046507 (E_RNA) where: Base-Base interactions energy: -148.570 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.002 local terms energy: -84.474038 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -24.340 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -218.218579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.218579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.218579 (E_RNA) where: Base-Base interactions energy: -136.613 where: short stacking energy: -59.730 Base-Backbone interact. energy: -0.001 local terms energy: -81.604418 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -220.365572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.365572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.365572 (E_RNA) where: Base-Base interactions energy: -138.014 where: short stacking energy: -61.698 Base-Backbone interact. energy: -0.019 local terms energy: -82.332467 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -196.912313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.912313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.912313 (E_RNA) where: Base-Base interactions energy: -131.950 where: short stacking energy: -52.124 Base-Backbone interact. energy: -1.220 local terms energy: -63.742623 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -10.791 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -176.618610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.618610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.618610 (E_RNA) where: Base-Base interactions energy: -114.374 where: short stacking energy: -49.836 Base-Backbone interact. energy: -0.547 local terms energy: -61.698362 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -152.879336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.879336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.879336 (E_RNA) where: Base-Base interactions energy: -89.265 where: short stacking energy: -42.262 Base-Backbone interact. energy: -0.255 local terms energy: -63.358852 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -9.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -165.843388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.843388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.843388 (E_RNA) where: Base-Base interactions energy: -96.196 where: short stacking energy: -35.671 Base-Backbone interact. energy: -0.615 local terms energy: -69.031673 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -12.044 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: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -93.415000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.415000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.415000 (E_RNA) where: Base-Base interactions energy: -35.322 where: short stacking energy: -24.002 Base-Backbone interact. energy: -0.153 local terms energy: -57.939887 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -10.538 flat angles P-C4'-P energy: -10.481 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: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -77.838762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.838762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.838762 (E_RNA) where: Base-Base interactions energy: -27.745 where: short stacking energy: -27.745 Base-Backbone interact. energy: -0.083 local terms energy: -50.010778 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -235.601356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.601356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.601356 (E_RNA) where: Base-Base interactions energy: -151.279 where: short stacking energy: -66.462 Base-Backbone interact. energy: -0.178 local terms energy: -84.143934 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -20.455 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: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -223.636911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.636911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.636911 (E_RNA) where: Base-Base interactions energy: -147.260 where: short stacking energy: -66.203 Base-Backbone interact. energy: -0.005 local terms energy: -76.371744 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -20.689 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -222.654635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.654635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.654635 (E_RNA) where: Base-Base interactions energy: -143.208 where: short stacking energy: -64.398 Base-Backbone interact. energy: -0.282 local terms energy: -79.165024 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -227.696269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.696269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.696269 (E_RNA) where: Base-Base interactions energy: -145.589 where: short stacking energy: -67.360 Base-Backbone interact. energy: -0.002 local terms energy: -82.105244 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -23.670 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -197.437940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.437940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.437940 (E_RNA) where: Base-Base interactions energy: -124.843 where: short stacking energy: -50.234 Base-Backbone interact. energy: -0.097 local terms energy: -72.498179 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -13.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -173.684584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.684584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.684584 (E_RNA) where: Base-Base interactions energy: -109.978 where: short stacking energy: -48.660 Base-Backbone interact. energy: -0.188 local terms energy: -63.518965 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -156.810559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.810559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.810559 (E_RNA) where: Base-Base interactions energy: -98.245 where: short stacking energy: -43.846 Base-Backbone interact. energy: -0.179 local terms energy: -58.386174 where: bonds (distance) C4'-P energy: -8.926 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -9.967 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -154.587901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.587901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.587901 (E_RNA) where: Base-Base interactions energy: -93.404 where: short stacking energy: -43.746 Base-Backbone interact. energy: -0.111 local terms energy: -61.072381 where: bonds (distance) C4'-P energy: -8.437 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -9.874 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: 9, replica: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -86.072422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.072422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.072422 (E_RNA) where: Base-Base interactions energy: -29.124 where: short stacking energy: -27.917 Base-Backbone interact. energy: -0.367 local terms energy: -56.581500 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -77.609054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.609054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.609054 (E_RNA) where: Base-Base interactions energy: -21.721 where: short stacking energy: -21.647 Base-Backbone interact. energy: 0.322 local terms energy: -56.209666 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -8.476 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: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -251.406168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.406168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.406168 (E_RNA) where: Base-Base interactions energy: -171.857 where: short stacking energy: -75.660 Base-Backbone interact. energy: -0.101 local terms energy: -79.447848 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -20.608 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: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -224.191930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.191930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.191930 (E_RNA) where: Base-Base interactions energy: -140.524 where: short stacking energy: -65.466 Base-Backbone interact. energy: -0.070 local terms energy: -83.598175 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -21.203 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: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -222.000401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.000401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.000401 (E_RNA) where: Base-Base interactions energy: -147.479 where: short stacking energy: -67.686 Base-Backbone interact. energy: 0.449 local terms energy: -74.970486 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -205.715236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.715236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.715236 (E_RNA) where: Base-Base interactions energy: -125.252 where: short stacking energy: -62.455 Base-Backbone interact. energy: -0.007 local terms energy: -80.456440 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -163.254144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.254144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.254144 (E_RNA) where: Base-Base interactions energy: -91.936 where: short stacking energy: -46.025 Base-Backbone interact. energy: -0.133 local terms energy: -71.184945 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -196.601580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.601580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.601580 (E_RNA) where: Base-Base interactions energy: -134.995 where: short stacking energy: -50.849 Base-Backbone interact. energy: -0.385 local terms energy: -61.221167 where: bonds (distance) C4'-P energy: -12.477 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -10.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -150.309066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.309066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.309066 (E_RNA) where: Base-Base interactions energy: -92.963 where: short stacking energy: -32.940 Base-Backbone interact. energy: -0.460 local terms energy: -56.885898 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -8.244 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: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -159.764626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.764626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.764626 (E_RNA) where: Base-Base interactions energy: -97.329 where: short stacking energy: -44.731 Base-Backbone interact. energy: 0.097 local terms energy: -62.532540 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -8.709 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: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -82.066072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.066072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.066072 (E_RNA) where: Base-Base interactions energy: -21.540 where: short stacking energy: -20.083 Base-Backbone interact. energy: -0.329 local terms energy: -60.197362 where: bonds (distance) C4'-P energy: -10.590 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -12.338 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -84.810711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.810711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.810711 (E_RNA) where: Base-Base interactions energy: -27.479 where: short stacking energy: -16.279 Base-Backbone interact. energy: 0.268 local terms energy: -57.599759 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -243.387103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.387103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.387103 (E_RNA) where: Base-Base interactions energy: -156.718 where: short stacking energy: -81.614 Base-Backbone interact. energy: -0.006 local terms energy: -86.662514 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -229.265756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.265756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.265756 (E_RNA) where: Base-Base interactions energy: -137.320 where: short stacking energy: -69.106 Base-Backbone interact. energy: -0.035 local terms energy: -91.910312 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -212.815754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.815754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.815754 (E_RNA) where: Base-Base interactions energy: -142.451 where: short stacking energy: -63.052 Base-Backbone interact. energy: -0.054 local terms energy: -70.310630 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -191.847022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.847022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.847022 (E_RNA) where: Base-Base interactions energy: -117.303 where: short stacking energy: -55.627 Base-Backbone interact. energy: 0.289 local terms energy: -74.833020 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -11.271 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: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -197.657895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.657895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.657895 (E_RNA) where: Base-Base interactions energy: -127.588 where: short stacking energy: -57.416 Base-Backbone interact. energy: -0.338 local terms energy: -69.731916 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -191.671704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.671704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.671704 (E_RNA) where: Base-Base interactions energy: -123.069 where: short stacking energy: -49.252 Base-Backbone interact. energy: -0.286 local terms energy: -68.316626 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -14.861 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: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -162.435055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.435055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.435055 (E_RNA) where: Base-Base interactions energy: -100.490 where: short stacking energy: -53.744 Base-Backbone interact. energy: -0.233 local terms energy: -61.711442 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -3.708 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: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -165.093993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.093993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.093993 (E_RNA) where: Base-Base interactions energy: -94.544 where: short stacking energy: -50.239 Base-Backbone interact. energy: -0.070 local terms energy: -70.479778 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -81.993440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.993440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.993440 (E_RNA) where: Base-Base interactions energy: -23.984 where: short stacking energy: -20.672 Base-Backbone interact. energy: -0.467 local terms energy: -57.542093 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -119.532689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.532689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.532689 (E_RNA) where: Base-Base interactions energy: -64.592 where: short stacking energy: -34.827 Base-Backbone interact. energy: -0.014 local terms energy: -54.926480 where: bonds (distance) C4'-P energy: -6.553 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -9.542 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: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -237.561848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.561848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.561848 (E_RNA) where: Base-Base interactions energy: -152.252 where: short stacking energy: -74.600 Base-Backbone interact. energy: -0.002 local terms energy: -85.307640 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -222.895569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.895569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.895569 (E_RNA) where: Base-Base interactions energy: -144.479 where: short stacking energy: -66.960 Base-Backbone interact. energy: -0.077 local terms energy: -78.339809 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -15.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -220.820691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.820691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.820691 (E_RNA) where: Base-Base interactions energy: -141.460 where: short stacking energy: -77.300 Base-Backbone interact. energy: -0.023 local terms energy: -79.337803 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -226.275616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.275616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.275616 (E_RNA) where: Base-Base interactions energy: -144.532 where: short stacking energy: -68.223 Base-Backbone interact. energy: 0.008 local terms energy: -81.751107 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -20.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -178.235528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.235528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.235528 (E_RNA) where: Base-Base interactions energy: -112.531 where: short stacking energy: -44.440 Base-Backbone interact. energy: -0.103 local terms energy: -65.600887 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -204.470897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.470897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.470897 (E_RNA) where: Base-Base interactions energy: -133.272 where: short stacking energy: -59.191 Base-Backbone interact. energy: -0.007 local terms energy: -71.191566 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -10.095 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: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -137.566563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.566563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.566563 (E_RNA) where: Base-Base interactions energy: -74.260 where: short stacking energy: -40.274 Base-Backbone interact. energy: -0.308 local terms energy: -62.999015 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -10.022 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: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -170.538321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.538321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.538321 (E_RNA) where: Base-Base interactions energy: -96.915 where: short stacking energy: -40.825 Base-Backbone interact. energy: -0.677 local terms energy: -72.945850 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -13.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -99.564922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.564922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.564922 (E_RNA) where: Base-Base interactions energy: -42.892 where: short stacking energy: -29.358 Base-Backbone interact. energy: -0.296 local terms energy: -56.377661 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -73.991813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.991813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.991813 (E_RNA) where: Base-Base interactions energy: -21.503 where: short stacking energy: -21.503 Base-Backbone interact. energy: -0.085 local terms energy: -52.403728 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -240.792578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.792578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.792578 (E_RNA) where: Base-Base interactions energy: -156.435 where: short stacking energy: -75.078 Base-Backbone interact. energy: -0.001 local terms energy: -84.356627 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -227.869333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.869333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.869333 (E_RNA) where: Base-Base interactions energy: -146.066 where: short stacking energy: -69.773 Base-Backbone interact. energy: -0.041 local terms energy: -81.762048 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -210.034458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.034458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.034458 (E_RNA) where: Base-Base interactions energy: -130.377 where: short stacking energy: -62.730 Base-Backbone interact. energy: -0.602 local terms energy: -79.055896 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -11.580 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: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -223.693493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.693493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.693493 (E_RNA) where: Base-Base interactions energy: -141.061 where: short stacking energy: -63.799 Base-Backbone interact. energy: -0.435 local terms energy: -82.197731 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -190.225802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.225802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.225802 (E_RNA) where: Base-Base interactions energy: -125.836 where: short stacking energy: -48.102 Base-Backbone interact. energy: -1.952 local terms energy: -62.437164 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -207.772550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.772550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.772550 (E_RNA) where: Base-Base interactions energy: -138.188 where: short stacking energy: -63.183 Base-Backbone interact. energy: -0.053 local terms energy: -69.531849 where: bonds (distance) C4'-P energy: -9.050 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -171.572396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.572396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.572396 (E_RNA) where: Base-Base interactions energy: -119.401 where: short stacking energy: -62.130 Base-Backbone interact. energy: -2.008 local terms energy: -50.163285 where: bonds (distance) C4'-P energy: -5.638 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -2.319 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: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -158.602482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.602482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.602482 (E_RNA) where: Base-Base interactions energy: -93.983 where: short stacking energy: -44.191 Base-Backbone interact. energy: -0.125 local terms energy: -64.494027 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -4.530 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: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -104.333320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.333320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.333320 (E_RNA) where: Base-Base interactions energy: -48.088 where: short stacking energy: -29.290 Base-Backbone interact. energy: -0.073 local terms energy: -56.172510 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -79.242363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.242363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.242363 (E_RNA) where: Base-Base interactions energy: -30.825 where: short stacking energy: -29.304 Base-Backbone interact. energy: -0.269 local terms energy: -48.148346 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: 0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -231.602377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.602377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.602377 (E_RNA) where: Base-Base interactions energy: -145.240 where: short stacking energy: -70.270 Base-Backbone interact. energy: -0.045 local terms energy: -86.317842 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -235.378673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.378673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.378673 (E_RNA) where: Base-Base interactions energy: -149.455 where: short stacking energy: -72.290 Base-Backbone interact. energy: -0.056 local terms energy: -85.866962 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -241.771335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.771335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.771335 (E_RNA) where: Base-Base interactions energy: -160.181 where: short stacking energy: -60.237 Base-Backbone interact. energy: -0.341 local terms energy: -81.248812 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -13.599 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: 326 Temperature: 1.050000 Total energy: -192.563456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.563456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.563456 (E_RNA) where: Base-Base interactions energy: -121.172 where: short stacking energy: -64.736 Base-Backbone interact. energy: -0.036 local terms energy: -71.355479 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -177.384462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.384462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.384462 (E_RNA) where: Base-Base interactions energy: -109.056 where: short stacking energy: -61.847 Base-Backbone interact. energy: -0.001 local terms energy: -68.327818 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -207.714928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.714928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.714928 (E_RNA) where: Base-Base interactions energy: -133.822 where: short stacking energy: -51.328 Base-Backbone interact. energy: -0.014 local terms energy: -73.878625 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -13.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -168.773652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.773652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.773652 (E_RNA) where: Base-Base interactions energy: -98.389 where: short stacking energy: -47.200 Base-Backbone interact. energy: 0.676 local terms energy: -71.061347 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -11.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -150.850214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.850214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.850214 (E_RNA) where: Base-Base interactions energy: -92.488 where: short stacking energy: -41.059 Base-Backbone interact. energy: 2.821 local terms energy: -61.183731 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -96.037266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.037266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.037266 (E_RNA) where: Base-Base interactions energy: -40.338 where: short stacking energy: -20.931 Base-Backbone interact. energy: -0.791 local terms energy: -54.908002 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -90.962202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.962202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.962202 (E_RNA) where: Base-Base interactions energy: -40.182 where: short stacking energy: -29.286 Base-Backbone interact. energy: -0.216 local terms energy: -50.563919 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -226.709611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.709611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.709611 (E_RNA) where: Base-Base interactions energy: -141.778 where: short stacking energy: -66.132 Base-Backbone interact. energy: -0.480 local terms energy: -84.452059 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -247.848282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.848282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.848282 (E_RNA) where: Base-Base interactions energy: -164.007 where: short stacking energy: -65.915 Base-Backbone interact. energy: -0.404 local terms energy: -83.437371 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -218.260922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.260922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.260922 (E_RNA) where: Base-Base interactions energy: -142.159 where: short stacking energy: -60.256 Base-Backbone interact. energy: -0.139 local terms energy: -75.962563 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -193.020281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.020281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.020281 (E_RNA) where: Base-Base interactions energy: -118.621 where: short stacking energy: -56.772 Base-Backbone interact. energy: 0.903 local terms energy: -75.303027 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -13.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -173.953120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.953120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.953120 (E_RNA) where: Base-Base interactions energy: -105.127 where: short stacking energy: -52.783 Base-Backbone interact. energy: -0.293 local terms energy: -68.532511 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -14.117 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: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -164.884859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.884859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.884859 (E_RNA) where: Base-Base interactions energy: -99.856 where: short stacking energy: -44.882 Base-Backbone interact. energy: -0.007 local terms energy: -65.021851 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -11.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -209.198959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.198959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.198959 (E_RNA) where: Base-Base interactions energy: -137.605 where: short stacking energy: -51.194 Base-Backbone interact. energy: -0.517 local terms energy: -71.077298 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -136.178909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.178909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.178909 (E_RNA) where: Base-Base interactions energy: -96.513 where: short stacking energy: -36.868 Base-Backbone interact. energy: 0.054 local terms energy: -39.720066 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -10.245 flat angles P-C4'-P energy: -3.335 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -84.900700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.900700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.900700 (E_RNA) where: Base-Base interactions energy: -39.452 where: short stacking energy: -29.908 Base-Backbone interact. energy: -0.345 local terms energy: -45.104251 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -10.380 flat angles P-C4'-P energy: -7.456 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: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -81.099618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.099618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.099618 (E_RNA) where: Base-Base interactions energy: -27.344 where: short stacking energy: -24.245 Base-Backbone interact. energy: -0.256 local terms energy: -53.499552 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -3.724 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: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -235.469399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.469399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.469399 (E_RNA) where: Base-Base interactions energy: -152.797 where: short stacking energy: -77.122 Base-Backbone interact. energy: 0.283 local terms energy: -82.955642 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -20.405 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: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -230.612645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.612645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.612645 (E_RNA) where: Base-Base interactions energy: -151.003 where: short stacking energy: -70.616 Base-Backbone interact. energy: 0.588 local terms energy: -80.197691 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -11.627 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -226.419288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.419288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.419288 (E_RNA) where: Base-Base interactions energy: -145.890 where: short stacking energy: -69.710 Base-Backbone interact. energy: -0.002 local terms energy: -80.527722 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -205.296578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.296578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.296578 (E_RNA) where: Base-Base interactions energy: -128.725 where: short stacking energy: -58.035 Base-Backbone interact. energy: -0.063 local terms energy: -76.509096 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -185.596993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.596993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.596993 (E_RNA) where: Base-Base interactions energy: -112.604 where: short stacking energy: -50.401 Base-Backbone interact. energy: -0.188 local terms energy: -72.804835 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -17.732 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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -174.738078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.738078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.738078 (E_RNA) where: Base-Base interactions energy: -112.809 where: short stacking energy: -53.124 Base-Backbone interact. energy: 0.593 local terms energy: -62.522266 where: bonds (distance) C4'-P energy: -9.769 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -191.378635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.378635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.378635 (E_RNA) where: Base-Base interactions energy: -132.029 where: short stacking energy: -55.379 Base-Backbone interact. energy: 0.373 local terms energy: -59.722221 where: bonds (distance) C4'-P energy: -9.673 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -167.974246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.974246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.974246 (E_RNA) where: Base-Base interactions energy: -107.026 where: short stacking energy: -48.715 Base-Backbone interact. energy: -0.852 local terms energy: -60.095558 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -9.849 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -81.755525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.755525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.755525 (E_RNA) where: Base-Base interactions energy: -29.225 where: short stacking energy: -26.932 Base-Backbone interact. energy: -0.351 local terms energy: -52.180016 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -10.516 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -13.135 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: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -76.004092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.004092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.004092 (E_RNA) where: Base-Base interactions energy: -22.202 where: short stacking energy: -22.202 Base-Backbone interact. energy: -0.003 local terms energy: -53.799806 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -225.701049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.701049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.701049 (E_RNA) where: Base-Base interactions energy: -142.733 where: short stacking energy: -69.451 Base-Backbone interact. energy: -0.049 local terms energy: -82.919181 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -228.551246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.551246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.551246 (E_RNA) where: Base-Base interactions energy: -149.978 where: short stacking energy: -66.408 Base-Backbone interact. energy: 0.061 local terms energy: -78.633827 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -221.528097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.528097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.528097 (E_RNA) where: Base-Base interactions energy: -145.361 where: short stacking energy: -65.325 Base-Backbone interact. energy: -0.608 local terms energy: -75.558342 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -224.340082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.340082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.340082 (E_RNA) where: Base-Base interactions energy: -148.285 where: short stacking energy: -74.960 Base-Backbone interact. energy: -0.201 local terms energy: -75.854711 where: bonds (distance) C4'-P energy: -6.693 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -180.430670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.430670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.430670 (E_RNA) where: Base-Base interactions energy: -113.735 where: short stacking energy: -54.507 Base-Backbone interact. energy: -0.030 local terms energy: -66.665637 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -202.759981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.759981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.759981 (E_RNA) where: Base-Base interactions energy: -138.673 where: short stacking energy: -59.386 Base-Backbone interact. energy: -0.067 local terms energy: -64.019294 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -172.711056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.711056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.711056 (E_RNA) where: Base-Base interactions energy: -110.466 where: short stacking energy: -46.155 Base-Backbone interact. energy: -0.355 local terms energy: -61.889554 where: bonds (distance) C4'-P energy: -5.129 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -11.566 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: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -162.889946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.889946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.889946 (E_RNA) where: Base-Base interactions energy: -95.108 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.014 local terms energy: -67.768358 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -83.745214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.745214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.745214 (E_RNA) where: Base-Base interactions energy: -35.213 where: short stacking energy: -30.562 Base-Backbone interact. energy: 0.796 local terms energy: -49.327809 where: bonds (distance) C4'-P energy: -7.941 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -9.638 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -80.924564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.924564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.924564 (E_RNA) where: Base-Base interactions energy: -28.403 where: short stacking energy: -28.403 Base-Backbone interact. energy: 0.665 local terms energy: -53.186697 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -4.340 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -240.652666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.652666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.652666 (E_RNA) where: Base-Base interactions energy: -154.778 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.046 local terms energy: -85.827801 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -25.147 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -227.000122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.000122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.000122 (E_RNA) where: Base-Base interactions energy: -143.638 where: short stacking energy: -68.550 Base-Backbone interact. energy: -0.041 local terms energy: -83.321291 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -240.345060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.345060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.345060 (E_RNA) where: Base-Base interactions energy: -153.935 where: short stacking energy: -76.507 Base-Backbone interact. energy: -0.001 local terms energy: -86.409199 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -230.545788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.545788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.545788 (E_RNA) where: Base-Base interactions energy: -150.112 where: short stacking energy: -72.925 Base-Backbone interact. energy: -0.005 local terms energy: -80.428243 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -209.430756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.430756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.430756 (E_RNA) where: Base-Base interactions energy: -138.048 where: short stacking energy: -49.720 Base-Backbone interact. energy: 0.556 local terms energy: -71.938943 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -167.368939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.368939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.368939 (E_RNA) where: Base-Base interactions energy: -98.114 where: short stacking energy: -41.101 Base-Backbone interact. energy: -0.006 local terms energy: -69.248917 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -10.397 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: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -174.656371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.656371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.656371 (E_RNA) where: Base-Base interactions energy: -106.370 where: short stacking energy: -50.438 Base-Backbone interact. energy: -0.472 local terms energy: -67.814597 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -10.299 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: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -173.633121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.633121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.633121 (E_RNA) where: Base-Base interactions energy: -107.689 where: short stacking energy: -48.840 Base-Backbone interact. energy: 0.282 local terms energy: -66.225712 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -9.664 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -80.830768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.830768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.830768 (E_RNA) where: Base-Base interactions energy: -24.883 where: short stacking energy: -23.812 Base-Backbone interact. energy: -0.200 local terms energy: -55.748398 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -4.551 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: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -81.268094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.268094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.268094 (E_RNA) where: Base-Base interactions energy: -30.659 where: short stacking energy: -27.188 Base-Backbone interact. energy: -1.474 local terms energy: -49.135327 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -9.480 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: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -233.643373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.643373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.643373 (E_RNA) where: Base-Base interactions energy: -149.026 where: short stacking energy: -74.817 Base-Backbone interact. energy: 0.191 local terms energy: -84.808329 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -231.617893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.617893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.617893 (E_RNA) where: Base-Base interactions energy: -151.310 where: short stacking energy: -69.696 Base-Backbone interact. energy: -0.022 local terms energy: -80.285743 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -226.953851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.953851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.953851 (E_RNA) where: Base-Base interactions energy: -143.747 where: short stacking energy: -59.762 Base-Backbone interact. energy: -0.054 local terms energy: -83.152546 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -211.406980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.406980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.406980 (E_RNA) where: Base-Base interactions energy: -142.065 where: short stacking energy: -55.479 Base-Backbone interact. energy: 1.828 local terms energy: -71.170314 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -10.789 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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -208.161289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.161289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.161289 (E_RNA) where: Base-Base interactions energy: -131.260 where: short stacking energy: -59.940 Base-Backbone interact. energy: -0.028 local terms energy: -76.873265 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -183.463129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.463129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.463129 (E_RNA) where: Base-Base interactions energy: -118.924 where: short stacking energy: -49.817 Base-Backbone interact. energy: -0.480 local terms energy: -64.059478 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -14.878 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: 331 Temperature: 1.200000 Total energy: -149.699628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.699628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.699628 (E_RNA) where: Base-Base interactions energy: -95.083 where: short stacking energy: -46.556 Base-Backbone interact. energy: -0.450 local terms energy: -54.166534 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -162.318254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.318254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.318254 (E_RNA) where: Base-Base interactions energy: -102.664 where: short stacking energy: -51.887 Base-Backbone interact. energy: -0.484 local terms energy: -59.170170 where: bonds (distance) C4'-P energy: -9.181 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -13.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -83.306271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.306271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.306271 (E_RNA) where: Base-Base interactions energy: -45.035 where: short stacking energy: -15.686 Base-Backbone interact. energy: -0.490 local terms energy: -37.781535 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -7.344 flat angles P-C4'-P energy: -7.046 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -84.621616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.621616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.621616 (E_RNA) where: Base-Base interactions energy: -39.602 where: short stacking energy: -26.779 Base-Backbone interact. energy: -0.172 local terms energy: -44.848247 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: 7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -235.466703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.466703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.466703 (E_RNA) where: Base-Base interactions energy: -153.434 where: short stacking energy: -72.067 Base-Backbone interact. energy: -0.017 local terms energy: -82.015879 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -223.481346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.481346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.481346 (E_RNA) where: Base-Base interactions energy: -144.710 where: short stacking energy: -69.316 Base-Backbone interact. energy: 0.148 local terms energy: -78.918566 where: bonds (distance) C4'-P energy: -10.237 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -230.109082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.109082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.109082 (E_RNA) where: Base-Base interactions energy: -146.980 where: short stacking energy: -67.044 Base-Backbone interact. energy: -0.179 local terms energy: -82.950484 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -20.120 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: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -213.417719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.417719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.417719 (E_RNA) where: Base-Base interactions energy: -144.077 where: short stacking energy: -61.389 Base-Backbone interact. energy: -0.229 local terms energy: -69.111899 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -176.395856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.395856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.395856 (E_RNA) where: Base-Base interactions energy: -109.400 where: short stacking energy: -53.801 Base-Backbone interact. energy: -0.128 local terms energy: -66.868582 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -227.084276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.084276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.084276 (E_RNA) where: Base-Base interactions energy: -141.466 where: short stacking energy: -68.593 Base-Backbone interact. energy: -0.011 local terms energy: -85.606501 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -165.326797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.326797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.326797 (E_RNA) where: Base-Base interactions energy: -96.122 where: short stacking energy: -45.066 Base-Backbone interact. energy: -0.188 local terms energy: -69.016626 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -145.483916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.483916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.483916 (E_RNA) where: Base-Base interactions energy: -87.258 where: short stacking energy: -47.077 Base-Backbone interact. energy: -0.277 local terms energy: -57.948805 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -8.876 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: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -80.368371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.368371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.368371 (E_RNA) where: Base-Base interactions energy: -30.357 where: short stacking energy: -27.866 Base-Backbone interact. energy: -0.193 local terms energy: -49.818287 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: 0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -83.047450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.047450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.047450 (E_RNA) where: Base-Base interactions energy: -30.612 where: short stacking energy: -21.806 Base-Backbone interact. energy: -0.393 local terms energy: -52.042607 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -7.518 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -245.065745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.065745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.065745 (E_RNA) where: Base-Base interactions energy: -149.190 where: short stacking energy: -77.283 Base-Backbone interact. energy: -0.001 local terms energy: -95.874475 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -219.544086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.544086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.544086 (E_RNA) where: Base-Base interactions energy: -137.789 where: short stacking energy: -65.214 Base-Backbone interact. energy: -1.424 local terms energy: -80.331237 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -239.983896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.983896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.983896 (E_RNA) where: Base-Base interactions energy: -161.583 where: short stacking energy: -70.259 Base-Backbone interact. energy: -0.098 local terms energy: -78.303010 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -219.807668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.807668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.807668 (E_RNA) where: Base-Base interactions energy: -152.743 where: short stacking energy: -58.156 Base-Backbone interact. energy: -0.139 local terms energy: -66.926056 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -9.352 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: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -170.860497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.860497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.860497 (E_RNA) where: Base-Base interactions energy: -99.493 where: short stacking energy: -49.413 Base-Backbone interact. energy: -0.067 local terms energy: -71.301061 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -213.358158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.358158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.358158 (E_RNA) where: Base-Base interactions energy: -133.139 where: short stacking energy: -69.145 Base-Backbone interact. energy: -0.019 local terms energy: -80.199678 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -19.705 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: 333 Temperature: 1.200000 Total energy: -149.661788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.661788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.661788 (E_RNA) where: Base-Base interactions energy: -86.151 where: short stacking energy: -36.064 Base-Backbone interact. energy: -0.492 local terms energy: -63.019016 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -137.311323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.311323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.311323 (E_RNA) where: Base-Base interactions energy: -80.582 where: short stacking energy: -34.235 Base-Backbone interact. energy: 0.198 local terms energy: -56.927257 where: bonds (distance) C4'-P energy: -8.842 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -81.965998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.965998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.965998 (E_RNA) where: Base-Base interactions energy: -25.607 where: short stacking energy: -25.590 Base-Backbone interact. energy: -0.188 local terms energy: -56.171560 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -79.813425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.813425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.813425 (E_RNA) where: Base-Base interactions energy: -31.251 where: short stacking energy: -20.162 Base-Backbone interact. energy: -0.117 local terms energy: -48.445471 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -11.398 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -245.193781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.193781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.193781 (E_RNA) where: Base-Base interactions energy: -158.526 where: short stacking energy: -74.410 Base-Backbone interact. energy: -0.005 local terms energy: -86.663263 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -218.231128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.231128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.231128 (E_RNA) where: Base-Base interactions energy: -136.895 where: short stacking energy: -60.850 Base-Backbone interact. energy: -0.209 local terms energy: -81.127039 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -227.444940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.444940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.444940 (E_RNA) where: Base-Base interactions energy: -146.186 where: short stacking energy: -66.984 Base-Backbone interact. energy: -0.050 local terms energy: -81.208990 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -204.570976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.570976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.570976 (E_RNA) where: Base-Base interactions energy: -125.984 where: short stacking energy: -43.948 Base-Backbone interact. energy: 0.210 local terms energy: -78.797158 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -196.564844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.564844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.564844 (E_RNA) where: Base-Base interactions energy: -128.955 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.510 local terms energy: -67.099638 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -12.142 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -11.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -158.801806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.801806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.801806 (E_RNA) where: Base-Base interactions energy: -96.328 where: short stacking energy: -42.257 Base-Backbone interact. energy: -0.276 local terms energy: -62.198549 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -11.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -140.579479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.579479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.579479 (E_RNA) where: Base-Base interactions energy: -79.587 where: short stacking energy: -31.907 Base-Backbone interact. energy: -0.798 local terms energy: -60.194019 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -148.395107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.395107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.395107 (E_RNA) where: Base-Base interactions energy: -88.991 where: short stacking energy: -40.282 Base-Backbone interact. energy: -0.683 local terms energy: -58.720620 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -14.212 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -78.739749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.739749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.739749 (E_RNA) where: Base-Base interactions energy: -25.149 where: short stacking energy: -21.771 Base-Backbone interact. energy: 0.124 local terms energy: -53.714769 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -79.764837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.764837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.764837 (E_RNA) where: Base-Base interactions energy: -30.272 where: short stacking energy: -29.820 Base-Backbone interact. energy: -0.730 local terms energy: -48.763448 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -11.760 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -237.771465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.771465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.771465 (E_RNA) where: Base-Base interactions energy: -152.727 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.016 local terms energy: -85.028422 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -221.330874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.330874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.330874 (E_RNA) where: Base-Base interactions energy: -144.362 where: short stacking energy: -71.746 Base-Backbone interact. energy: 0.036 local terms energy: -77.005371 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -10.238 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: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -221.626127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.626127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.626127 (E_RNA) where: Base-Base interactions energy: -138.164 where: short stacking energy: -68.022 Base-Backbone interact. energy: -1.418 local terms energy: -82.044789 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -187.773648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.773648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.773648 (E_RNA) where: Base-Base interactions energy: -121.232 where: short stacking energy: -48.703 Base-Backbone interact. energy: -0.047 local terms energy: -66.494828 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -177.268125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.268125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.268125 (E_RNA) where: Base-Base interactions energy: -111.093 where: short stacking energy: -47.678 Base-Backbone interact. energy: -1.507 local terms energy: -64.668054 where: bonds (distance) C4'-P energy: -9.099 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -164.900230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.900230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.900230 (E_RNA) where: Base-Base interactions energy: -93.652 where: short stacking energy: -45.815 Base-Backbone interact. energy: 0.104 local terms energy: -71.352684 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -12.761 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -153.294088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.294088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.294088 (E_RNA) where: Base-Base interactions energy: -96.322 where: short stacking energy: -48.284 Base-Backbone interact. energy: -0.296 local terms energy: -56.676291 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -9.448 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -10.390 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -157.302501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.302501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.302501 (E_RNA) where: Base-Base interactions energy: -98.584 where: short stacking energy: -41.222 Base-Backbone interact. energy: -0.103 local terms energy: -58.615292 where: bonds (distance) C4'-P energy: -9.285 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -8.615 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: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -81.593309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.593309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.593309 (E_RNA) where: Base-Base interactions energy: -32.921 where: short stacking energy: -26.340 Base-Backbone interact. energy: 2.757 local terms energy: -51.429580 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -11.206 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: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -74.010077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.010077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.010077 (E_RNA) where: Base-Base interactions energy: -26.448 where: short stacking energy: -26.448 Base-Backbone interact. energy: -0.373 local terms energy: -47.189384 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -11.435 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -240.910576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.910576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.910576 (E_RNA) where: Base-Base interactions energy: -161.372 where: short stacking energy: -65.393 Base-Backbone interact. energy: -0.031 local terms energy: -79.507703 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -231.989540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.989540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.989540 (E_RNA) where: Base-Base interactions energy: -153.270 where: short stacking energy: -75.576 Base-Backbone interact. energy: -0.047 local terms energy: -78.673288 where: bonds (distance) C4'-P energy: -6.940 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -210.651036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.651036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.651036 (E_RNA) where: Base-Base interactions energy: -138.342 where: short stacking energy: -59.814 Base-Backbone interact. energy: -0.020 local terms energy: -72.289093 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -204.057436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057436 (E_RNA) where: Base-Base interactions energy: -129.129 where: short stacking energy: -59.829 Base-Backbone interact. energy: -0.270 local terms energy: -74.658014 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -9.497 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: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -179.333250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.333250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.333250 (E_RNA) where: Base-Base interactions energy: -104.743 where: short stacking energy: -47.291 Base-Backbone interact. energy: -0.238 local terms energy: -74.352262 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -12.556 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: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -172.622550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.622550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.622550 (E_RNA) where: Base-Base interactions energy: -101.218 where: short stacking energy: -53.212 Base-Backbone interact. energy: -0.084 local terms energy: -71.320236 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -158.073171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.073171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.073171 (E_RNA) where: Base-Base interactions energy: -91.423 where: short stacking energy: -51.204 Base-Backbone interact. energy: -0.196 local terms energy: -66.453758 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -12.508 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -146.211679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.211679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.211679 (E_RNA) where: Base-Base interactions energy: -85.788 where: short stacking energy: -36.879 Base-Backbone interact. energy: -0.135 local terms energy: -60.289422 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -80.747032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.747032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.747032 (E_RNA) where: Base-Base interactions energy: -29.128 where: short stacking energy: -22.671 Base-Backbone interact. energy: -0.426 local terms energy: -51.192553 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: 0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -77.327015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.327015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.327015 (E_RNA) where: Base-Base interactions energy: -27.686 where: short stacking energy: -23.467 Base-Backbone interact. energy: -0.118 local terms energy: -49.523194 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -10.312 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -239.637195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.637195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.637195 (E_RNA) where: Base-Base interactions energy: -153.313 where: short stacking energy: -69.294 Base-Backbone interact. energy: -0.005 local terms energy: -86.318555 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -225.296409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.296409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.296409 (E_RNA) where: Base-Base interactions energy: -149.791 where: short stacking energy: -71.188 Base-Backbone interact. energy: -0.003 local terms energy: -75.502571 where: bonds (distance) C4'-P energy: -7.840 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -218.241288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.241288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.241288 (E_RNA) where: Base-Base interactions energy: -139.026 where: short stacking energy: -62.344 Base-Backbone interact. energy: -0.699 local terms energy: -78.516082 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -12.369 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: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -200.850037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.850037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.850037 (E_RNA) where: Base-Base interactions energy: -132.377 where: short stacking energy: -54.728 Base-Backbone interact. energy: -0.479 local terms energy: -67.994293 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -12.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -191.354201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.354201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.354201 (E_RNA) where: Base-Base interactions energy: -120.566 where: short stacking energy: -62.172 Base-Backbone interact. energy: -0.104 local terms energy: -70.683966 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -183.910952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.910952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.910952 (E_RNA) where: Base-Base interactions energy: -116.644 where: short stacking energy: -59.261 Base-Backbone interact. energy: -0.005 local terms energy: -67.262139 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -9.128 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: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -166.816239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.816239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.816239 (E_RNA) where: Base-Base interactions energy: -110.233 where: short stacking energy: -48.475 Base-Backbone interact. energy: -0.002 local terms energy: -56.581367 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -141.120547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.120547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.120547 (E_RNA) where: Base-Base interactions energy: -89.172 where: short stacking energy: -44.005 Base-Backbone interact. energy: 1.032 local terms energy: -52.980259 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -9.534 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -0.894 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: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -83.635974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.635974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.635974 (E_RNA) where: Base-Base interactions energy: -29.245 where: short stacking energy: -29.245 Base-Backbone interact. energy: -0.317 local terms energy: -54.074656 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -86.794621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.794621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.794621 (E_RNA) where: Base-Base interactions energy: -32.495 where: short stacking energy: -23.896 Base-Backbone interact. energy: -0.365 local terms energy: -53.934503 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -244.216301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.216301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.216301 (E_RNA) where: Base-Base interactions energy: -158.249 where: short stacking energy: -71.383 Base-Backbone interact. energy: -0.034 local terms energy: -85.932716 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -234.450852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.450852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.450852 (E_RNA) where: Base-Base interactions energy: -142.059 where: short stacking energy: -71.699 Base-Backbone interact. energy: -0.006 local terms energy: -92.386421 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -218.875731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.875731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.875731 (E_RNA) where: Base-Base interactions energy: -137.007 where: short stacking energy: -64.692 Base-Backbone interact. energy: -0.120 local terms energy: -81.748329 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -217.644357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.644357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.644357 (E_RNA) where: Base-Base interactions energy: -140.009 where: short stacking energy: -64.082 Base-Backbone interact. energy: -0.100 local terms energy: -77.535375 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -21.194 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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -178.800461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.800461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.800461 (E_RNA) where: Base-Base interactions energy: -103.628 where: short stacking energy: -50.313 Base-Backbone interact. energy: -0.184 local terms energy: -74.988617 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -182.952429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.952429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.952429 (E_RNA) where: Base-Base interactions energy: -116.145 where: short stacking energy: -48.564 Base-Backbone interact. energy: -0.130 local terms energy: -66.677297 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -13.672 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: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -149.807080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.807080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.807080 (E_RNA) where: Base-Base interactions energy: -87.524 where: short stacking energy: -42.613 Base-Backbone interact. energy: -0.046 local terms energy: -62.237127 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -150.166025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.166025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.166025 (E_RNA) where: Base-Base interactions energy: -93.786 where: short stacking energy: -43.014 Base-Backbone interact. energy: -0.278 local terms energy: -56.101866 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -3.822 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -91.647437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.647437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.647437 (E_RNA) where: Base-Base interactions energy: -45.733 where: short stacking energy: -30.958 Base-Backbone interact. energy: -0.672 local terms energy: -45.241775 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: 0.260 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -95.713050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.713050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.713050 (E_RNA) where: Base-Base interactions energy: -42.038 where: short stacking energy: -19.582 Base-Backbone interact. energy: -1.186 local terms energy: -52.489521 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -2.205 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -232.672187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.672187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.672187 (E_RNA) where: Base-Base interactions energy: -149.985 where: short stacking energy: -70.940 Base-Backbone interact. energy: -0.018 local terms energy: -82.668715 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -234.042401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.042401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.042401 (E_RNA) where: Base-Base interactions energy: -153.615 where: short stacking energy: -78.557 Base-Backbone interact. energy: -0.028 local terms energy: -80.398854 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -232.140169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.140169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.140169 (E_RNA) where: Base-Base interactions energy: -152.664 where: short stacking energy: -71.900 Base-Backbone interact. energy: -0.001 local terms energy: -79.474751 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -211.151397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.151397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.151397 (E_RNA) where: Base-Base interactions energy: -129.921 where: short stacking energy: -51.498 Base-Backbone interact. energy: -0.160 local terms energy: -81.070095 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -179.880281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.880281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.880281 (E_RNA) where: Base-Base interactions energy: -104.588 where: short stacking energy: -43.105 Base-Backbone interact. energy: -0.041 local terms energy: -75.250885 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -11.398 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: 339 Temperature: 1.150000 Total energy: -186.916062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.916062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.916062 (E_RNA) where: Base-Base interactions energy: -119.641 where: short stacking energy: -52.676 Base-Backbone interact. energy: -0.165 local terms energy: -67.110124 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -175.274094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.274094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.274094 (E_RNA) where: Base-Base interactions energy: -96.920 where: short stacking energy: -51.134 Base-Backbone interact. energy: -0.581 local terms energy: -77.773345 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -14.072 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: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -172.675926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.675926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.675926 (E_RNA) where: Base-Base interactions energy: -114.324 where: short stacking energy: -45.946 Base-Backbone interact. energy: -0.447 local terms energy: -57.904472 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -95.583580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.583580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.583580 (E_RNA) where: Base-Base interactions energy: -48.678 where: short stacking energy: -24.379 Base-Backbone interact. energy: -3.334 local terms energy: -43.571323 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -9.781 flat angles C4'-P-C4' energy: -6.689 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -75.533094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.533094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.533094 (E_RNA) where: Base-Base interactions energy: -23.448 where: short stacking energy: -23.448 Base-Backbone interact. energy: -0.125 local terms energy: -51.960012 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -0.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -229.399195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.399195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.399195 (E_RNA) where: Base-Base interactions energy: -146.695 where: short stacking energy: -71.088 Base-Backbone interact. energy: -0.002 local terms energy: -82.702191 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -229.488118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.488118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.488118 (E_RNA) where: Base-Base interactions energy: -148.782 where: short stacking energy: -68.583 Base-Backbone interact. energy: -0.126 local terms energy: -80.580631 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -231.321668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.321668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.321668 (E_RNA) where: Base-Base interactions energy: -153.637 where: short stacking energy: -75.239 Base-Backbone interact. energy: -0.002 local terms energy: -77.681945 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -9.521 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -21.932 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: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -203.962705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.962705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.962705 (E_RNA) where: Base-Base interactions energy: -131.329 where: short stacking energy: -61.228 Base-Backbone interact. energy: -0.181 local terms energy: -72.453397 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -184.049368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.049368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.049368 (E_RNA) where: Base-Base interactions energy: -116.279 where: short stacking energy: -54.066 Base-Backbone interact. energy: -0.025 local terms energy: -67.745106 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -167.088397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.088397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.088397 (E_RNA) where: Base-Base interactions energy: -98.679 where: short stacking energy: -54.656 Base-Backbone interact. energy: -0.170 local terms energy: -68.239204 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -12.481 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: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -163.898176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.898176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.898176 (E_RNA) where: Base-Base interactions energy: -108.491 where: short stacking energy: -46.988 Base-Backbone interact. energy: -0.031 local terms energy: -55.375984 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -157.850433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.850433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.850433 (E_RNA) where: Base-Base interactions energy: -96.137 where: short stacking energy: -45.044 Base-Backbone interact. energy: -0.094 local terms energy: -61.619639 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -8.786 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: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -83.840472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.840472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.840472 (E_RNA) where: Base-Base interactions energy: -20.770 where: short stacking energy: -16.938 Base-Backbone interact. energy: -0.263 local terms energy: -62.807448 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -81.352119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.352119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.352119 (E_RNA) where: Base-Base interactions energy: -35.577 where: short stacking energy: -30.377 Base-Backbone interact. energy: -0.020 local terms energy: -45.754715 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -9.747 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -226.148434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.148434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.148434 (E_RNA) where: Base-Base interactions energy: -148.437 where: short stacking energy: -64.756 Base-Backbone interact. energy: 0.014 local terms energy: -77.725550 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -221.330237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.330237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.330237 (E_RNA) where: Base-Base interactions energy: -146.891 where: short stacking energy: -64.748 Base-Backbone interact. energy: 1.046 local terms energy: -75.484770 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -18.758 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: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -223.667386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.667386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.667386 (E_RNA) where: Base-Base interactions energy: -145.341 where: short stacking energy: -61.947 Base-Backbone interact. energy: -0.125 local terms energy: -78.201295 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -211.235969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.235969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.235969 (E_RNA) where: Base-Base interactions energy: -143.733 where: short stacking energy: -63.603 Base-Backbone interact. energy: -0.372 local terms energy: -67.131225 where: bonds (distance) C4'-P energy: -7.839 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -178.720023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.720023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.720023 (E_RNA) where: Base-Base interactions energy: -103.862 where: short stacking energy: -53.165 Base-Backbone interact. energy: -0.063 local terms energy: -74.795101 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -11.949 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: 341 Temperature: 1.150000 Total energy: -158.222408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.222408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.222408 (E_RNA) where: Base-Base interactions energy: -100.606 where: short stacking energy: -34.918 Base-Backbone interact. energy: -0.315 local terms energy: -57.300670 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -163.175731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.175731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.175731 (E_RNA) where: Base-Base interactions energy: -109.167 where: short stacking energy: -35.844 Base-Backbone interact. energy: -0.600 local terms energy: -53.408063 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -9.397 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -157.883509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.883509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.883509 (E_RNA) where: Base-Base interactions energy: -94.723 where: short stacking energy: -48.145 Base-Backbone interact. energy: -0.159 local terms energy: -63.000999 where: bonds (distance) C4'-P energy: -11.596 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -94.209243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.209243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.209243 (E_RNA) where: Base-Base interactions energy: -42.777 where: short stacking energy: -27.981 Base-Backbone interact. energy: -0.109 local terms energy: -51.322531 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -10.568 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -76.188901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.188901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.188901 (E_RNA) where: Base-Base interactions energy: -27.981 where: short stacking energy: -18.173 Base-Backbone interact. energy: -0.495 local terms energy: -47.712719 where: bonds (distance) C4'-P energy: -4.700 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -0.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -230.334595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.334595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.334595 (E_RNA) where: Base-Base interactions energy: -150.871 where: short stacking energy: -71.411 Base-Backbone interact. energy: -0.001 local terms energy: -79.462891 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -228.813513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.813513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.813513 (E_RNA) where: Base-Base interactions energy: -146.085 where: short stacking energy: -63.371 Base-Backbone interact. energy: -0.121 local terms energy: -82.607437 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -215.537143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.537143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.537143 (E_RNA) where: Base-Base interactions energy: -138.163 where: short stacking energy: -52.663 Base-Backbone interact. energy: -0.122 local terms energy: -77.252296 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -18.186 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -225.558005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.558005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.558005 (E_RNA) where: Base-Base interactions energy: -148.482 where: short stacking energy: -74.689 Base-Backbone interact. energy: -0.105 local terms energy: -76.971726 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -184.048594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.048594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.048594 (E_RNA) where: Base-Base interactions energy: -121.099 where: short stacking energy: -54.814 Base-Backbone interact. energy: -0.071 local terms energy: -62.878474 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -10.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -163.347065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.347065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.347065 (E_RNA) where: Base-Base interactions energy: -94.107 where: short stacking energy: -48.480 Base-Backbone interact. energy: -0.065 local terms energy: -69.174759 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -162.194047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.194047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.194047 (E_RNA) where: Base-Base interactions energy: -101.232 where: short stacking energy: -47.193 Base-Backbone interact. energy: 1.054 local terms energy: -62.016691 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -8.953 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -147.104289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.104289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.104289 (E_RNA) where: Base-Base interactions energy: -94.277 where: short stacking energy: -38.571 Base-Backbone interact. energy: -0.192 local terms energy: -52.635494 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -10.562 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -2.655 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -79.093094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.093094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.093094 (E_RNA) where: Base-Base interactions energy: -31.315 where: short stacking energy: -19.396 Base-Backbone interact. energy: 0.026 local terms energy: -47.803920 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -0.799 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: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -76.809482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.809482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.809482 (E_RNA) where: Base-Base interactions energy: -30.819 where: short stacking energy: -19.794 Base-Backbone interact. energy: -0.399 local terms energy: -45.591583 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -7.262 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -224.493356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.493356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.493356 (E_RNA) where: Base-Base interactions energy: -140.589 where: short stacking energy: -65.522 Base-Backbone interact. energy: -0.747 local terms energy: -83.157962 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -221.773780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.773780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.773780 (E_RNA) where: Base-Base interactions energy: -149.098 where: short stacking energy: -64.771 Base-Backbone interact. energy: -0.022 local terms energy: -72.653064 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -16.725 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: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -223.290705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.290705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.290705 (E_RNA) where: Base-Base interactions energy: -142.122 where: short stacking energy: -68.358 Base-Backbone interact. energy: -0.001 local terms energy: -81.168394 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -20.375 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: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -182.161122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.161122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.161122 (E_RNA) where: Base-Base interactions energy: -119.342 where: short stacking energy: -61.748 Base-Backbone interact. energy: -0.211 local terms energy: -62.608084 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -9.310 flat angles C4'-P-C4' energy: -10.217 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -201.499674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.499674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.499674 (E_RNA) where: Base-Base interactions energy: -127.465 where: short stacking energy: -59.567 Base-Backbone interact. energy: -0.006 local terms energy: -74.029007 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -162.694286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.694286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.694286 (E_RNA) where: Base-Base interactions energy: -95.349 where: short stacking energy: -52.043 Base-Backbone interact. energy: -0.004 local terms energy: -67.341481 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -150.983962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.983962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.983962 (E_RNA) where: Base-Base interactions energy: -80.968 where: short stacking energy: -33.994 Base-Backbone interact. energy: -0.146 local terms energy: -69.870167 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -162.459992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.459992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.459992 (E_RNA) where: Base-Base interactions energy: -101.009 where: short stacking energy: -46.054 Base-Backbone interact. energy: 0.079 local terms energy: -61.530738 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -84.619270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.619270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.619270 (E_RNA) where: Base-Base interactions energy: -38.283 where: short stacking energy: -17.282 Base-Backbone interact. energy: 0.154 local terms energy: -46.490419 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: 0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -84.203600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.203600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.203600 (E_RNA) where: Base-Base interactions energy: -29.166 where: short stacking energy: -26.849 Base-Backbone interact. energy: -0.258 local terms energy: -54.779091 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -8.494 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -225.591047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.591047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.591047 (E_RNA) where: Base-Base interactions energy: -149.678 where: short stacking energy: -67.907 Base-Backbone interact. energy: 2.162 local terms energy: -78.074999 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -228.902438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.902438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.902438 (E_RNA) where: Base-Base interactions energy: -146.417 where: short stacking energy: -70.184 Base-Backbone interact. energy: -0.006 local terms energy: -82.479439 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -192.929008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.929008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.929008 (E_RNA) where: Base-Base interactions energy: -120.079 where: short stacking energy: -66.004 Base-Backbone interact. energy: -0.555 local terms energy: -72.295217 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -213.972809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.972809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.972809 (E_RNA) where: Base-Base interactions energy: -139.625 where: short stacking energy: -64.577 Base-Backbone interact. energy: -0.018 local terms energy: -74.329225 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -222.268203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.268203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.268203 (E_RNA) where: Base-Base interactions energy: -149.007 where: short stacking energy: -66.178 Base-Backbone interact. energy: -0.097 local terms energy: -73.164491 where: bonds (distance) C4'-P energy: -12.643 bonds (distance) P-C4' energy: -9.197 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -156.719911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.719911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.719911 (E_RNA) where: Base-Base interactions energy: -101.571 where: short stacking energy: -48.416 Base-Backbone interact. energy: 0.146 local terms energy: -55.295714 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -7.931 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -139.256537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.256537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.256537 (E_RNA) where: Base-Base interactions energy: -74.215 where: short stacking energy: -39.633 Base-Backbone interact. energy: -0.148 local terms energy: -64.893275 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -10.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -147.414988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.414988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.414988 (E_RNA) where: Base-Base interactions energy: -88.697 where: short stacking energy: -38.431 Base-Backbone interact. energy: -0.246 local terms energy: -58.471743 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -90.140510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.140510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.140510 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -30.223 Base-Backbone interact. energy: -0.182 local terms energy: -46.359815 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: 0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -88.267500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.267500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.267500 (E_RNA) where: Base-Base interactions energy: -30.288 where: short stacking energy: -30.288 Base-Backbone interact. energy: -0.111 local terms energy: -57.868821 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -238.104440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.104440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.104440 (E_RNA) where: Base-Base interactions energy: -155.968 where: short stacking energy: -76.095 Base-Backbone interact. energy: -0.001 local terms energy: -82.135622 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -230.781267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.781267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.781267 (E_RNA) where: Base-Base interactions energy: -151.448 where: short stacking energy: -72.508 Base-Backbone interact. energy: -0.006 local terms energy: -79.326711 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -183.145580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.145580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.145580 (E_RNA) where: Base-Base interactions energy: -121.935 where: short stacking energy: -53.763 Base-Backbone interact. energy: -0.077 local terms energy: -61.133370 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -5.618 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -223.378358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.378358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.378358 (E_RNA) where: Base-Base interactions energy: -142.168 where: short stacking energy: -58.052 Base-Backbone interact. energy: -0.355 local terms energy: -80.855387 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -18.476 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: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -196.388274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.388274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.388274 (E_RNA) where: Base-Base interactions energy: -123.204 where: short stacking energy: -55.157 Base-Backbone interact. energy: -0.174 local terms energy: -73.010046 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -170.735528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.735528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.735528 (E_RNA) where: Base-Base interactions energy: -102.327 where: short stacking energy: -48.907 Base-Backbone interact. energy: -0.016 local terms energy: -68.391999 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -11.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -151.855335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.855335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.855335 (E_RNA) where: Base-Base interactions energy: -89.889 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.603 local terms energy: -61.363572 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -171.208173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.208173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.208173 (E_RNA) where: Base-Base interactions energy: -110.564 where: short stacking energy: -38.317 Base-Backbone interact. energy: -1.235 local terms energy: -59.409311 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -78.912163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.912163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.912163 (E_RNA) where: Base-Base interactions energy: -28.728 where: short stacking energy: -25.993 Base-Backbone interact. energy: 2.054 local terms energy: -52.238114 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -4.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -78.815693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.815693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.815693 (E_RNA) where: Base-Base interactions energy: -27.537 where: short stacking energy: -22.431 Base-Backbone interact. energy: -0.326 local terms energy: -50.953289 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -8.055 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: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -234.722326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.722326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.722326 (E_RNA) where: Base-Base interactions energy: -153.509 where: short stacking energy: -74.163 Base-Backbone interact. energy: -0.017 local terms energy: -81.196081 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -227.082735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.082735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.082735 (E_RNA) where: Base-Base interactions energy: -143.456 where: short stacking energy: -71.014 Base-Backbone interact. energy: -0.001 local terms energy: -83.625201 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -223.581338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.581338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.581338 (E_RNA) where: Base-Base interactions energy: -148.442 where: short stacking energy: -66.396 Base-Backbone interact. energy: -0.092 local terms energy: -75.047247 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -196.628636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.628636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.628636 (E_RNA) where: Base-Base interactions energy: -124.891 where: short stacking energy: -66.376 Base-Backbone interact. energy: -0.229 local terms energy: -71.509184 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -183.871979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.871979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.871979 (E_RNA) where: Base-Base interactions energy: -107.852 where: short stacking energy: -49.341 Base-Backbone interact. energy: -0.025 local terms energy: -75.995033 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -15.365 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: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -189.482660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.482660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.482660 (E_RNA) where: Base-Base interactions energy: -118.782 where: short stacking energy: -64.091 Base-Backbone interact. energy: 0.008 local terms energy: -70.709141 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -20.313 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: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -155.161467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.161467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.161467 (E_RNA) where: Base-Base interactions energy: -90.860 where: short stacking energy: -41.112 Base-Backbone interact. energy: -1.274 local terms energy: -63.027647 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -121.857834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.857834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.857834 (E_RNA) where: Base-Base interactions energy: -73.446 where: short stacking energy: -39.381 Base-Backbone interact. energy: -0.160 local terms energy: -48.252670 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -80.298677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.298677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.298677 (E_RNA) where: Base-Base interactions energy: -22.852 where: short stacking energy: -22.852 Base-Backbone interact. energy: -0.340 local terms energy: -57.106464 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -4.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -81.962268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.962268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.962268 (E_RNA) where: Base-Base interactions energy: -35.594 where: short stacking energy: -34.518 Base-Backbone interact. energy: -0.169 local terms energy: -46.199531 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -229.688092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.688092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.688092 (E_RNA) where: Base-Base interactions energy: -146.748 where: short stacking energy: -65.637 Base-Backbone interact. energy: -0.458 local terms energy: -82.482207 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -224.472102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.472102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.472102 (E_RNA) where: Base-Base interactions energy: -144.173 where: short stacking energy: -67.759 Base-Backbone interact. energy: -0.006 local terms energy: -80.293579 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -4.725 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -231.949314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.949314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.949314 (E_RNA) where: Base-Base interactions energy: -150.457 where: short stacking energy: -74.659 Base-Backbone interact. energy: 1.608 local terms energy: -83.100257 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -202.948583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.948583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.948583 (E_RNA) where: Base-Base interactions energy: -121.470 where: short stacking energy: -57.578 Base-Backbone interact. energy: 0.469 local terms energy: -81.947061 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -170.813085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.813085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.813085 (E_RNA) where: Base-Base interactions energy: -100.543 where: short stacking energy: -53.127 Base-Backbone interact. energy: -0.571 local terms energy: -69.699203 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -15.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -167.979702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.979702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.979702 (E_RNA) where: Base-Base interactions energy: -97.600 where: short stacking energy: -49.977 Base-Backbone interact. energy: -0.121 local terms energy: -70.258770 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -13.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -162.227628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.227628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.227628 (E_RNA) where: Base-Base interactions energy: -102.001 where: short stacking energy: -44.882 Base-Backbone interact. energy: -0.261 local terms energy: -59.964886 where: bonds (distance) C4'-P energy: -8.827 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -93.948551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.948551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.948551 (E_RNA) where: Base-Base interactions energy: -32.401 where: short stacking energy: -32.401 Base-Backbone interact. energy: -1.015 local terms energy: -60.532482 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -12.325 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: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -78.949247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.949247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.949247 (E_RNA) where: Base-Base interactions energy: -26.484 where: short stacking energy: -23.390 Base-Backbone interact. energy: 0.127 local terms energy: -52.592623 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: 1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -77.855478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.855478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.855478 (E_RNA) where: Base-Base interactions energy: -32.768 where: short stacking energy: -24.555 Base-Backbone interact. energy: -0.461 local terms energy: -44.627009 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -8.187 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: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -233.396011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.396011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.396011 (E_RNA) where: Base-Base interactions energy: -148.403 where: short stacking energy: -74.305 Base-Backbone interact. energy: -0.084 local terms energy: -84.909888 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -230.256025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.256025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.256025 (E_RNA) where: Base-Base interactions energy: -152.482 where: short stacking energy: -74.554 Base-Backbone interact. energy: -0.001 local terms energy: -77.773126 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -228.301508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.301508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.301508 (E_RNA) where: Base-Base interactions energy: -143.132 where: short stacking energy: -72.200 Base-Backbone interact. energy: -0.006 local terms energy: -85.163450 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -183.221755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.221755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.221755 (E_RNA) where: Base-Base interactions energy: -113.881 where: short stacking energy: -58.060 Base-Backbone interact. energy: -0.087 local terms energy: -69.253760 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -181.917148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.917148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.917148 (E_RNA) where: Base-Base interactions energy: -113.380 where: short stacking energy: -54.092 Base-Backbone interact. energy: -0.201 local terms energy: -68.336699 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -161.483260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.483260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.483260 (E_RNA) where: Base-Base interactions energy: -99.290 where: short stacking energy: -42.416 Base-Backbone interact. energy: -0.720 local terms energy: -61.473063 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -102.966142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.966142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.966142 (E_RNA) where: Base-Base interactions energy: -42.685 where: short stacking energy: -37.115 Base-Backbone interact. energy: -0.052 local terms energy: -60.228615 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -144.075158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.075158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.075158 (E_RNA) where: Base-Base interactions energy: -89.467 where: short stacking energy: -35.490 Base-Backbone interact. energy: 2.007 local terms energy: -56.615051 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -6.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -79.819171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.819171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.819171 (E_RNA) where: Base-Base interactions energy: -27.365 where: short stacking energy: -22.467 Base-Backbone interact. energy: 0.564 local terms energy: -53.018003 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -91.499069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.499069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.499069 (E_RNA) where: Base-Base interactions energy: -40.122 where: short stacking energy: -36.274 Base-Backbone interact. energy: -0.078 local terms energy: -51.299361 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -12.732 flat angles C4'-P-C4' energy: -11.021 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -5.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -231.482786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.482786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.482786 (E_RNA) where: Base-Base interactions energy: -150.922 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.021 local terms energy: -80.540016 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -231.769613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.769613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.769613 (E_RNA) where: Base-Base interactions energy: -146.845 where: short stacking energy: -70.487 Base-Backbone interact. energy: -0.088 local terms energy: -84.836448 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -221.176820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.176820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.176820 (E_RNA) where: Base-Base interactions energy: -141.898 where: short stacking energy: -69.920 Base-Backbone interact. energy: -0.004 local terms energy: -79.275507 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -17.450 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: 349 Temperature: 1.050000 Total energy: -186.343969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.343969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.343969 (E_RNA) where: Base-Base interactions energy: -121.268 where: short stacking energy: -55.262 Base-Backbone interact. energy: -0.154 local terms energy: -64.922075 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -10.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -171.479209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.479209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.479209 (E_RNA) where: Base-Base interactions energy: -100.177 where: short stacking energy: -54.040 Base-Backbone interact. energy: 3.028 local terms energy: -74.329461 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -183.793559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.793559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.793559 (E_RNA) where: Base-Base interactions energy: -111.997 where: short stacking energy: -42.664 Base-Backbone interact. energy: -0.927 local terms energy: -70.869971 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -10.297 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: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -108.236750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.236750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.236750 (E_RNA) where: Base-Base interactions energy: -46.622 where: short stacking energy: -39.539 Base-Backbone interact. energy: -0.021 local terms energy: -61.593934 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -3.685 tors. eta vs tors. theta energy: -9.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -141.396305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.396305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.396305 (E_RNA) where: Base-Base interactions energy: -86.963 where: short stacking energy: -41.573 Base-Backbone interact. energy: 0.618 local terms energy: -55.051876 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -13.143 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -84.535612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.535612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.535612 (E_RNA) where: Base-Base interactions energy: -26.075 where: short stacking energy: -25.529 Base-Backbone interact. energy: -0.099 local terms energy: -58.361167 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -2.493 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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -77.151551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.151551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.151551 (E_RNA) where: Base-Base interactions energy: -28.497 where: short stacking energy: -29.234 Base-Backbone interact. energy: -0.210 local terms energy: -48.444635 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -3.035 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -226.370055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.370055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.370055 (E_RNA) where: Base-Base interactions energy: -142.037 where: short stacking energy: -70.686 Base-Backbone interact. energy: -0.010 local terms energy: -84.323038 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -21.686 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -232.408377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.408377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.408377 (E_RNA) where: Base-Base interactions energy: -153.863 where: short stacking energy: -62.526 Base-Backbone interact. energy: -0.113 local terms energy: -78.431916 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -16.663 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: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -219.072027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.072027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.072027 (E_RNA) where: Base-Base interactions energy: -137.573 where: short stacking energy: -64.311 Base-Backbone interact. energy: -0.008 local terms energy: -81.490642 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -170.602519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.602519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.602519 (E_RNA) where: Base-Base interactions energy: -112.841 where: short stacking energy: -43.175 Base-Backbone interact. energy: -0.163 local terms energy: -57.599198 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -8.106 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: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -172.896117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.896117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.896117 (E_RNA) where: Base-Base interactions energy: -116.391 where: short stacking energy: -55.778 Base-Backbone interact. energy: -0.167 local terms energy: -56.338190 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -179.886158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.886158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.886158 (E_RNA) where: Base-Base interactions energy: -105.549 where: short stacking energy: -52.395 Base-Backbone interact. energy: -1.133 local terms energy: -73.204255 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -12.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -109.284054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.284054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.284054 (E_RNA) where: Base-Base interactions energy: -57.335 where: short stacking energy: -41.358 Base-Backbone interact. energy: -0.170 local terms energy: -51.778334 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -95.050206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.050206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.050206 (E_RNA) where: Base-Base interactions energy: -33.697 where: short stacking energy: -33.697 Base-Backbone interact. energy: -0.102 local terms energy: -61.251339 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -13.361 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: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -83.988652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.988652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.988652 (E_RNA) where: Base-Base interactions energy: -40.768 where: short stacking energy: -21.656 Base-Backbone interact. energy: -0.737 local terms energy: -42.484430 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -0.643 tors. eta vs tors. theta energy: -0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -80.001090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.001090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.001090 (E_RNA) where: Base-Base interactions energy: -24.386 where: short stacking energy: -24.386 Base-Backbone interact. energy: -0.133 local terms energy: -55.482459 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: 1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -225.136867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.136867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.136867 (E_RNA) where: Base-Base interactions energy: -143.162 where: short stacking energy: -68.801 Base-Backbone interact. energy: -0.195 local terms energy: -81.779925 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -22.283 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -244.062088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.062088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.062088 (E_RNA) where: Base-Base interactions energy: -159.342 where: short stacking energy: -67.187 Base-Backbone interact. energy: -0.136 local terms energy: -84.583768 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -229.748457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.748457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.748457 (E_RNA) where: Base-Base interactions energy: -141.967 where: short stacking energy: -74.915 Base-Backbone interact. energy: 0.281 local terms energy: -88.061798 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -193.727368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.727368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.727368 (E_RNA) where: Base-Base interactions energy: -110.146 where: short stacking energy: -53.105 Base-Backbone interact. energy: -0.001 local terms energy: -83.579658 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -167.170174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.170174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.170174 (E_RNA) where: Base-Base interactions energy: -100.784 where: short stacking energy: -46.776 Base-Backbone interact. energy: -0.747 local terms energy: -65.639313 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -167.449079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.449079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.449079 (E_RNA) where: Base-Base interactions energy: -104.560 where: short stacking energy: -43.088 Base-Backbone interact. energy: 0.164 local terms energy: -63.052881 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -101.269853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.269853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.269853 (E_RNA) where: Base-Base interactions energy: -42.940 where: short stacking energy: -34.003 Base-Backbone interact. energy: -0.299 local terms energy: -58.030934 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -9.757 flat angles P-C4'-P energy: -8.536 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: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -120.613802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.613802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.613802 (E_RNA) where: Base-Base interactions energy: -58.264 where: short stacking energy: -34.169 Base-Backbone interact. energy: -0.788 local terms energy: -61.561700 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -79.289183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.289183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.289183 (E_RNA) where: Base-Base interactions energy: -23.106 where: short stacking energy: -16.038 Base-Backbone interact. energy: -0.550 local terms energy: -55.633074 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -74.455636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.455636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.455636 (E_RNA) where: Base-Base interactions energy: -32.229 where: short stacking energy: -32.229 Base-Backbone interact. energy: -0.056 local terms energy: -42.170590 where: bonds (distance) C4'-P energy: -5.853 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -8.532 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -246.134724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.134724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.134724 (E_RNA) where: Base-Base interactions energy: -164.200 where: short stacking energy: -67.014 Base-Backbone interact. energy: -0.127 local terms energy: -81.807930 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -230.367540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.367540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.367540 (E_RNA) where: Base-Base interactions energy: -147.348 where: short stacking energy: -69.922 Base-Backbone interact. energy: -0.032 local terms energy: -82.986839 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -204.017125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.017125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.017125 (E_RNA) where: Base-Base interactions energy: -126.337 where: short stacking energy: -61.836 Base-Backbone interact. energy: 0.307 local terms energy: -77.987042 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -19.254 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: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -219.957816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.957816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.957816 (E_RNA) where: Base-Base interactions energy: -142.517 where: short stacking energy: -61.591 Base-Backbone interact. energy: -0.123 local terms energy: -77.317696 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -12.739 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: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -183.610731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.610731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.610731 (E_RNA) where: Base-Base interactions energy: -114.502 where: short stacking energy: -58.769 Base-Backbone interact. energy: -0.535 local terms energy: -68.573946 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -11.212 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -174.496760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.496760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.496760 (E_RNA) where: Base-Base interactions energy: -100.350 where: short stacking energy: -46.304 Base-Backbone interact. energy: 0.927 local terms energy: -75.073530 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -10.495 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: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -101.955399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.955399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.955399 (E_RNA) where: Base-Base interactions energy: -41.122 where: short stacking energy: -34.076 Base-Backbone interact. energy: -0.049 local terms energy: -60.784250 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -3.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -117.647839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.647839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.647839 (E_RNA) where: Base-Base interactions energy: -59.979 where: short stacking energy: -31.314 Base-Backbone interact. energy: -0.002 local terms energy: -57.667023 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -85.885550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.885550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.885550 (E_RNA) where: Base-Base interactions energy: -21.924 where: short stacking energy: -21.924 Base-Backbone interact. energy: -0.252 local terms energy: -63.709605 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -9.887 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: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -87.730862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.730862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.730862 (E_RNA) where: Base-Base interactions energy: -35.238 where: short stacking energy: -31.807 Base-Backbone interact. energy: -0.218 local terms energy: -52.275579 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -1.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -238.265850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.265850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.265850 (E_RNA) where: Base-Base interactions energy: -157.270 where: short stacking energy: -69.983 Base-Backbone interact. energy: -0.289 local terms energy: -80.707331 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -19.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -228.421992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.421992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.421992 (E_RNA) where: Base-Base interactions energy: -144.699 where: short stacking energy: -65.910 Base-Backbone interact. energy: -0.521 local terms energy: -83.201508 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -201.757602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.757602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.757602 (E_RNA) where: Base-Base interactions energy: -122.891 where: short stacking energy: -56.522 Base-Backbone interact. energy: -1.288 local terms energy: -77.578100 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -189.701001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.701001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.701001 (E_RNA) where: Base-Base interactions energy: -110.490 where: short stacking energy: -47.052 Base-Backbone interact. energy: -0.007 local terms energy: -79.204438 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -17.219 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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -206.187867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.187867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.187867 (E_RNA) where: Base-Base interactions energy: -126.997 where: short stacking energy: -53.727 Base-Backbone interact. energy: 0.175 local terms energy: -79.365876 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -11.528 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: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -186.263403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.263403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.263403 (E_RNA) where: Base-Base interactions energy: -116.484 where: short stacking energy: -54.863 Base-Backbone interact. energy: -0.296 local terms energy: -69.483621 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -13.426 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: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -96.343778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.343778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.343778 (E_RNA) where: Base-Base interactions energy: -35.510 where: short stacking energy: -33.171 Base-Backbone interact. energy: -0.374 local terms energy: -60.459908 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -5.958 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: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -85.930897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.930897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.930897 (E_RNA) where: Base-Base interactions energy: -29.018 where: short stacking energy: -23.144 Base-Backbone interact. energy: -0.080 local terms energy: -56.832641 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -89.349397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.349397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.349397 (E_RNA) where: Base-Base interactions energy: -35.026 where: short stacking energy: -25.810 Base-Backbone interact. energy: -0.005 local terms energy: -54.318513 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -79.030167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.030167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.030167 (E_RNA) where: Base-Base interactions energy: -30.413 where: short stacking energy: -14.900 Base-Backbone interact. energy: -2.360 local terms energy: -46.257164 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -11.469 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: 5.147 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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -236.067344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.067344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.067344 (E_RNA) where: Base-Base interactions energy: -159.137 where: short stacking energy: -65.487 Base-Backbone interact. energy: 0.555 local terms energy: -77.484735 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -237.621449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.621449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.621449 (E_RNA) where: Base-Base interactions energy: -154.015 where: short stacking energy: -72.238 Base-Backbone interact. energy: 0.805 local terms energy: -84.411442 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -24.590 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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -206.181151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.181151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.181151 (E_RNA) where: Base-Base interactions energy: -124.829 where: short stacking energy: -67.874 Base-Backbone interact. energy: -0.442 local terms energy: -80.910116 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -182.317959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.317959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.317959 (E_RNA) where: Base-Base interactions energy: -116.824 where: short stacking energy: -43.216 Base-Backbone interact. energy: -0.096 local terms energy: -65.398271 where: bonds (distance) C4'-P energy: -13.827 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -208.421320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.421320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.421320 (E_RNA) where: Base-Base interactions energy: -139.329 where: short stacking energy: -59.702 Base-Backbone interact. energy: -0.060 local terms energy: -69.032884 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -152.595971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.595971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.595971 (E_RNA) where: Base-Base interactions energy: -80.834 where: short stacking energy: -45.193 Base-Backbone interact. energy: -0.484 local terms energy: -71.277816 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -98.482614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.482614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.482614 (E_RNA) where: Base-Base interactions energy: -39.362 where: short stacking energy: -28.999 Base-Backbone interact. energy: -0.096 local terms energy: -59.023994 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -2.824 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: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -78.763126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.763126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.763126 (E_RNA) where: Base-Base interactions energy: -28.702 where: short stacking energy: -28.702 Base-Backbone interact. energy: -0.197 local terms energy: -49.864467 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -10.845 flat angles C4'-P-C4' energy: -10.598 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -85.660042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.660042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.660042 (E_RNA) where: Base-Base interactions energy: -33.667 where: short stacking energy: -25.999 Base-Backbone interact. energy: 1.121 local terms energy: -53.114536 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -82.358361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.358361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.358361 (E_RNA) where: Base-Base interactions energy: -35.418 where: short stacking energy: -32.556 Base-Backbone interact. energy: -0.090 local terms energy: -46.850881 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -0.577 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -238.208656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.208656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.208656 (E_RNA) where: Base-Base interactions energy: -155.051 where: short stacking energy: -79.293 Base-Backbone interact. energy: -0.005 local terms energy: -83.152522 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -224.720236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.720236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.720236 (E_RNA) where: Base-Base interactions energy: -145.698 where: short stacking energy: -75.690 Base-Backbone interact. energy: -0.286 local terms energy: -78.736358 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -201.449304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.449304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.449304 (E_RNA) where: Base-Base interactions energy: -127.208 where: short stacking energy: -63.426 Base-Backbone interact. energy: -0.003 local terms energy: -74.238722 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -213.873217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.873217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.873217 (E_RNA) where: Base-Base interactions energy: -133.907 where: short stacking energy: -61.803 Base-Backbone interact. energy: -0.010 local terms energy: -79.956997 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -184.952785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.952785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.952785 (E_RNA) where: Base-Base interactions energy: -113.254 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.004 local terms energy: -71.694229 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -4.793 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -171.356143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.356143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.356143 (E_RNA) where: Base-Base interactions energy: -101.184 where: short stacking energy: -60.792 Base-Backbone interact. energy: 0.632 local terms energy: -70.804126 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -8.450 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -92.180392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.180392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.180392 (E_RNA) where: Base-Base interactions energy: -32.650 where: short stacking energy: -32.309 Base-Backbone interact. energy: -0.061 local terms energy: -59.469510 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -9.678 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -93.698325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.698325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.698325 (E_RNA) where: Base-Base interactions energy: -33.892 where: short stacking energy: -32.714 Base-Backbone interact. energy: 1.123 local terms energy: -60.929090 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -78.822070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.822070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.822070 (E_RNA) where: Base-Base interactions energy: -30.454 where: short stacking energy: -29.993 Base-Backbone interact. energy: -0.062 local terms energy: -48.305559 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: 4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -78.802747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.802747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.802747 (E_RNA) where: Base-Base interactions energy: -21.571 where: short stacking energy: -21.571 Base-Backbone interact. energy: -0.203 local terms energy: -57.028259 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -12.008 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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -238.210358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.210358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.210358 (E_RNA) where: Base-Base interactions energy: -151.336 where: short stacking energy: -72.684 Base-Backbone interact. energy: -0.003 local terms energy: -86.872156 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -21.277 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: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -233.519805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.519805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.519805 (E_RNA) where: Base-Base interactions energy: -147.731 where: short stacking energy: -75.948 Base-Backbone interact. energy: -0.001 local terms energy: -85.788047 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -216.906784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.906784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.906784 (E_RNA) where: Base-Base interactions energy: -140.980 where: short stacking energy: -70.929 Base-Backbone interact. energy: -0.145 local terms energy: -75.781415 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -16.432 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: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -196.343625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.343625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.343625 (E_RNA) where: Base-Base interactions energy: -127.382 where: short stacking energy: -61.074 Base-Backbone interact. energy: -0.006 local terms energy: -68.956048 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -175.976900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.976900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.976900 (E_RNA) where: Base-Base interactions energy: -104.019 where: short stacking energy: -44.557 Base-Backbone interact. energy: -0.738 local terms energy: -71.219605 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -12.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -168.131761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.131761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.131761 (E_RNA) where: Base-Base interactions energy: -99.438 where: short stacking energy: -44.802 Base-Backbone interact. energy: -0.195 local terms energy: -68.498444 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -90.916544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.916544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.916544 (E_RNA) where: Base-Base interactions energy: -29.086 where: short stacking energy: -29.086 Base-Backbone interact. energy: -0.022 local terms energy: -61.808910 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -91.320826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.320826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.320826 (E_RNA) where: Base-Base interactions energy: -35.655 where: short stacking energy: -35.074 Base-Backbone interact. energy: 0.756 local terms energy: -56.422297 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -84.931766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.931766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.931766 (E_RNA) where: Base-Base interactions energy: -40.464 where: short stacking energy: -40.464 Base-Backbone interact. energy: 1.621 local terms energy: -46.089426 where: bonds (distance) C4'-P energy: -6.553 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -7.766 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: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -82.307987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.307987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.307987 (E_RNA) where: Base-Base interactions energy: -32.497 where: short stacking energy: -32.497 Base-Backbone interact. energy: -0.223 local terms energy: -49.587401 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -224.403482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.403482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.403482 (E_RNA) where: Base-Base interactions energy: -138.911 where: short stacking energy: -65.034 Base-Backbone interact. energy: -0.007 local terms energy: -85.485171 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -21.267 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -236.254855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.254855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.254855 (E_RNA) where: Base-Base interactions energy: -158.542 where: short stacking energy: -74.008 Base-Backbone interact. energy: -0.004 local terms energy: -77.709359 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -25.546 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -222.928322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.928322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.928322 (E_RNA) where: Base-Base interactions energy: -144.715 where: short stacking energy: -67.855 Base-Backbone interact. energy: -0.000 local terms energy: -78.212997 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -21.661 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: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -188.466844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.466844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.466844 (E_RNA) where: Base-Base interactions energy: -120.135 where: short stacking energy: -50.983 Base-Backbone interact. energy: -0.095 local terms energy: -68.236801 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -164.773587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.773587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.773587 (E_RNA) where: Base-Base interactions energy: -105.749 where: short stacking energy: -44.915 Base-Backbone interact. energy: -0.453 local terms energy: -58.572148 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -161.667474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.667474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.667474 (E_RNA) where: Base-Base interactions energy: -101.607 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.822 local terms energy: -59.238439 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -6.740 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: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -97.105198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.105198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.105198 (E_RNA) where: Base-Base interactions energy: -37.929 where: short stacking energy: -37.929 Base-Backbone interact. energy: -0.640 local terms energy: -58.536208 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -93.831469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.831469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.831469 (E_RNA) where: Base-Base interactions energy: -40.646 where: short stacking energy: -33.272 Base-Backbone interact. energy: -1.035 local terms energy: -52.150872 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -7.730 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: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -95.352158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.352158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.352158 (E_RNA) where: Base-Base interactions energy: -32.431 where: short stacking energy: -32.047 Base-Backbone interact. energy: -0.002 local terms energy: -62.918600 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -14.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -75.910275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.910275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.910275 (E_RNA) where: Base-Base interactions energy: -26.163 where: short stacking energy: -12.971 Base-Backbone interact. energy: -0.464 local terms energy: -49.282852 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -9.522 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: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -236.701776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.701776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.701776 (E_RNA) where: Base-Base interactions energy: -153.920 where: short stacking energy: -65.471 Base-Backbone interact. energy: -0.029 local terms energy: -82.752671 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -228.396399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.396399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.396399 (E_RNA) where: Base-Base interactions energy: -143.613 where: short stacking energy: -69.932 Base-Backbone interact. energy: 0.017 local terms energy: -84.800737 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -223.273125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.273125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.273125 (E_RNA) where: Base-Base interactions energy: -139.936 where: short stacking energy: -68.734 Base-Backbone interact. energy: -0.102 local terms energy: -83.234273 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -22.298 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: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -183.557270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.557270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.557270 (E_RNA) where: Base-Base interactions energy: -111.773 where: short stacking energy: -54.709 Base-Backbone interact. energy: -0.313 local terms energy: -71.471282 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -171.477830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.477830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.477830 (E_RNA) where: Base-Base interactions energy: -106.103 where: short stacking energy: -52.510 Base-Backbone interact. energy: 0.874 local terms energy: -66.248037 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -167.182485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.182485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.182485 (E_RNA) where: Base-Base interactions energy: -110.241 where: short stacking energy: -47.014 Base-Backbone interact. energy: -0.900 local terms energy: -56.040859 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -10.403 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -11.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -94.182605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.182605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.182605 (E_RNA) where: Base-Base interactions energy: -35.165 where: short stacking energy: -30.842 Base-Backbone interact. energy: 1.462 local terms energy: -60.479672 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -11.326 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: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -87.180852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.180852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.180852 (E_RNA) where: Base-Base interactions energy: -28.219 where: short stacking energy: -24.422 Base-Backbone interact. energy: 0.072 local terms energy: -59.034120 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -85.001008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.001008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.001008 (E_RNA) where: Base-Base interactions energy: -34.070 where: short stacking energy: -24.903 Base-Backbone interact. energy: -0.071 local terms energy: -50.860201 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -86.929279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.929279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.929279 (E_RNA) where: Base-Base interactions energy: -33.203 where: short stacking energy: -20.626 Base-Backbone interact. energy: -0.048 local terms energy: -53.678551 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: 0.692 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: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -239.085772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.085772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.085772 (E_RNA) where: Base-Base interactions energy: -151.523 where: short stacking energy: -70.259 Base-Backbone interact. energy: -0.059 local terms energy: -87.504298 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -242.819625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.819625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.819625 (E_RNA) where: Base-Base interactions energy: -159.678 where: short stacking energy: -78.382 Base-Backbone interact. energy: -0.012 local terms energy: -83.129381 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -224.292343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.292343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.292343 (E_RNA) where: Base-Base interactions energy: -147.249 where: short stacking energy: -64.304 Base-Backbone interact. energy: -0.003 local terms energy: -77.040046 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -201.451957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.451957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.451957 (E_RNA) where: Base-Base interactions energy: -132.399 where: short stacking energy: -56.890 Base-Backbone interact. energy: -0.047 local terms energy: -69.005437 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -11.442 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -183.534321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.534321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.534321 (E_RNA) where: Base-Base interactions energy: -120.945 where: short stacking energy: -56.953 Base-Backbone interact. energy: -0.090 local terms energy: -62.499889 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -15.145 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: 359 Temperature: 1.150000 Total energy: -162.945751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.945751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.945751 (E_RNA) where: Base-Base interactions energy: -100.281 where: short stacking energy: -46.275 Base-Backbone interact. energy: -0.243 local terms energy: -62.421492 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -7.567 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -102.861344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.861344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.861344 (E_RNA) where: Base-Base interactions energy: -51.590 where: short stacking energy: -28.080 Base-Backbone interact. energy: -0.120 local terms energy: -51.151969 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -1.095 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: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -94.331135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.331135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.331135 (E_RNA) where: Base-Base interactions energy: -36.876 where: short stacking energy: -25.347 Base-Backbone interact. energy: -0.557 local terms energy: -56.898455 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -3.052 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: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -82.128944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.128944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.128944 (E_RNA) where: Base-Base interactions energy: -29.592 where: short stacking energy: -25.671 Base-Backbone interact. energy: -0.191 local terms energy: -52.345979 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -0.569 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: 359 Temperature: 1.350000 Total energy: -73.827230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.827230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.827230 (E_RNA) where: Base-Base interactions energy: -18.198 where: short stacking energy: -18.099 Base-Backbone interact. energy: -0.102 local terms energy: -55.526524 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -9.888 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: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -243.909318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.909318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.909318 (E_RNA) where: Base-Base interactions energy: -158.048 where: short stacking energy: -78.147 Base-Backbone interact. energy: -0.020 local terms energy: -85.841514 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -237.305498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.305498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.305498 (E_RNA) where: Base-Base interactions energy: -152.685 where: short stacking energy: -70.224 Base-Backbone interact. energy: -0.105 local terms energy: -84.515694 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -227.757325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.757325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.757325 (E_RNA) where: Base-Base interactions energy: -144.549 where: short stacking energy: -70.641 Base-Backbone interact. energy: -0.097 local terms energy: -83.111128 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -199.004509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.004509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.004509 (E_RNA) where: Base-Base interactions energy: -129.389 where: short stacking energy: -58.240 Base-Backbone interact. energy: -0.129 local terms energy: -69.486492 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -171.018798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.018798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.018798 (E_RNA) where: Base-Base interactions energy: -108.094 where: short stacking energy: -52.736 Base-Backbone interact. energy: 0.007 local terms energy: -62.931458 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -10.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -159.142638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.142638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.142638 (E_RNA) where: Base-Base interactions energy: -91.817 where: short stacking energy: -40.587 Base-Backbone interact. energy: -0.122 local terms energy: -67.204286 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -11.345 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: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -115.422153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.422153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.422153 (E_RNA) where: Base-Base interactions energy: -55.040 where: short stacking energy: -32.595 Base-Backbone interact. energy: -0.238 local terms energy: -60.143826 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -85.777891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.777891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.777891 (E_RNA) where: Base-Base interactions energy: -29.057 where: short stacking energy: -20.161 Base-Backbone interact. energy: 0.889 local terms energy: -57.609920 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: 1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -91.638079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.638079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.638079 (E_RNA) where: Base-Base interactions energy: -29.186 where: short stacking energy: -26.613 Base-Backbone interact. energy: 0.430 local terms energy: -62.882078 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -5.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -82.036599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.036599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.036599 (E_RNA) where: Base-Base interactions energy: -38.975 where: short stacking energy: -38.840 Base-Backbone interact. energy: -0.465 local terms energy: -42.595979 where: bonds (distance) C4'-P energy: -10.068 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -1.938 tors. eta vs tors. theta energy: -3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -236.851365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.851365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.851365 (E_RNA) where: Base-Base interactions energy: -153.214 where: short stacking energy: -75.736 Base-Backbone interact. energy: -0.341 local terms energy: -83.295858 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -235.644698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.644698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.644698 (E_RNA) where: Base-Base interactions energy: -150.641 where: short stacking energy: -76.738 Base-Backbone interact. energy: 0.089 local terms energy: -85.092712 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -226.657975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.657975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.657975 (E_RNA) where: Base-Base interactions energy: -146.878 where: short stacking energy: -69.758 Base-Backbone interact. energy: -0.051 local terms energy: -79.729359 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -202.759964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.759964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.759964 (E_RNA) where: Base-Base interactions energy: -129.507 where: short stacking energy: -65.188 Base-Backbone interact. energy: -0.861 local terms energy: -72.391170 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -15.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -169.126280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.126280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.126280 (E_RNA) where: Base-Base interactions energy: -105.993 where: short stacking energy: -56.282 Base-Backbone interact. energy: -0.439 local terms energy: -62.694255 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -172.209709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.209709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.209709 (E_RNA) where: Base-Base interactions energy: -103.936 where: short stacking energy: -55.599 Base-Backbone interact. energy: 0.974 local terms energy: -69.248291 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -13.400 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: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -109.807718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.807718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.807718 (E_RNA) where: Base-Base interactions energy: -63.303 where: short stacking energy: -32.544 Base-Backbone interact. energy: -0.185 local terms energy: -46.319634 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -97.542787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.542787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.542787 (E_RNA) where: Base-Base interactions energy: -41.755 where: short stacking energy: -34.554 Base-Backbone interact. energy: -0.008 local terms energy: -55.779852 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -86.022398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.022398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.022398 (E_RNA) where: Base-Base interactions energy: -35.071 where: short stacking energy: -27.698 Base-Backbone interact. energy: -0.190 local terms energy: -50.761222 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -9.621 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -80.894550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.894550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.894550 (E_RNA) where: Base-Base interactions energy: -27.069 where: short stacking energy: -22.714 Base-Backbone interact. energy: 0.049 local terms energy: -53.874738 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -240.132978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.132978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.132978 (E_RNA) where: Base-Base interactions energy: -155.501 where: short stacking energy: -74.664 Base-Backbone interact. energy: 0.560 local terms energy: -85.192406 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -229.358962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.358962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.358962 (E_RNA) where: Base-Base interactions energy: -152.217 where: short stacking energy: -73.440 Base-Backbone interact. energy: -0.002 local terms energy: -77.140066 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -10.488 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -222.599438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.599438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.599438 (E_RNA) where: Base-Base interactions energy: -145.472 where: short stacking energy: -65.069 Base-Backbone interact. energy: -0.092 local terms energy: -77.035699 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -176.355520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.355520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.355520 (E_RNA) where: Base-Base interactions energy: -104.535 where: short stacking energy: -44.680 Base-Backbone interact. energy: -0.338 local terms energy: -71.482624 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -13.628 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: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -179.773678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.773678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.773678 (E_RNA) where: Base-Base interactions energy: -113.933 where: short stacking energy: -46.377 Base-Backbone interact. energy: -1.031 local terms energy: -64.810288 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -150.928045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.928045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.928045 (E_RNA) where: Base-Base interactions energy: -93.949 where: short stacking energy: -43.643 Base-Backbone interact. energy: -0.282 local terms energy: -56.697143 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -6.773 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: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -89.608039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.608039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.608039 (E_RNA) where: Base-Base interactions energy: -28.367 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.045 local terms energy: -61.195782 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -90.439838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.439838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.439838 (E_RNA) where: Base-Base interactions energy: -31.226 where: short stacking energy: -18.337 Base-Backbone interact. energy: -0.057 local terms energy: -59.156797 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -8.965 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -85.679307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.679307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.679307 (E_RNA) where: Base-Base interactions energy: -28.937 where: short stacking energy: -25.572 Base-Backbone interact. energy: -0.164 local terms energy: -56.578360 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -5.162 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -80.876008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.876008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.876008 (E_RNA) where: Base-Base interactions energy: -37.845 where: short stacking energy: -29.321 Base-Backbone interact. energy: -0.324 local terms energy: -42.707350 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -9.435 flat angles P-C4'-P energy: -5.057 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: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -239.589779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.589779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.589779 (E_RNA) where: Base-Base interactions energy: -161.115 where: short stacking energy: -71.298 Base-Backbone interact. energy: -0.180 local terms energy: -78.295462 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -22.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -235.135752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.135752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.135752 (E_RNA) where: Base-Base interactions energy: -146.294 where: short stacking energy: -64.197 Base-Backbone interact. energy: -0.447 local terms energy: -88.394973 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -228.857091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.857091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.857091 (E_RNA) where: Base-Base interactions energy: -146.395 where: short stacking energy: -73.335 Base-Backbone interact. energy: -0.127 local terms energy: -82.335400 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -190.213744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.213744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.213744 (E_RNA) where: Base-Base interactions energy: -121.273 where: short stacking energy: -62.531 Base-Backbone interact. energy: -0.357 local terms energy: -68.584208 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -165.521804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.521804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.521804 (E_RNA) where: Base-Base interactions energy: -97.687 where: short stacking energy: -48.571 Base-Backbone interact. energy: -0.570 local terms energy: -67.264818 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -167.493850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.493850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.493850 (E_RNA) where: Base-Base interactions energy: -105.038 where: short stacking energy: -44.585 Base-Backbone interact. energy: -0.025 local terms energy: -62.430315 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -12.343 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: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -94.053517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.053517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.053517 (E_RNA) where: Base-Base interactions energy: -40.979 where: short stacking energy: -35.444 Base-Backbone interact. energy: -0.122 local terms energy: -52.952220 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -87.407292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.407292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.407292 (E_RNA) where: Base-Base interactions energy: -31.622 where: short stacking energy: -27.880 Base-Backbone interact. energy: -0.494 local terms energy: -55.291392 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: 2.479 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: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -79.060677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.060677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.060677 (E_RNA) where: Base-Base interactions energy: -39.526 where: short stacking energy: -21.177 Base-Backbone interact. energy: 1.470 local terms energy: -41.004109 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -9.967 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -79.759392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.759392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.759392 (E_RNA) where: Base-Base interactions energy: -23.165 where: short stacking energy: -22.097 Base-Backbone interact. energy: -0.209 local terms energy: -56.385528 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -9.751 flat angles P-C4'-P energy: -8.202 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -232.763301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.763301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.763301 (E_RNA) where: Base-Base interactions energy: -152.401 where: short stacking energy: -73.251 Base-Backbone interact. energy: -0.113 local terms energy: -80.249153 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -232.560289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.560289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.560289 (E_RNA) where: Base-Base interactions energy: -156.634 where: short stacking energy: -61.421 Base-Backbone interact. energy: 0.327 local terms energy: -76.252604 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -229.725438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.725438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.725438 (E_RNA) where: Base-Base interactions energy: -145.081 where: short stacking energy: -67.524 Base-Backbone interact. energy: -0.758 local terms energy: -83.885928 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -180.994929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.994929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.994929 (E_RNA) where: Base-Base interactions energy: -107.453 where: short stacking energy: -57.095 Base-Backbone interact. energy: -0.428 local terms energy: -73.114622 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -11.297 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: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -186.205751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.205751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.205751 (E_RNA) where: Base-Base interactions energy: -118.059 where: short stacking energy: -41.663 Base-Backbone interact. energy: -0.285 local terms energy: -67.861046 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -173.993516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.993516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.993516 (E_RNA) where: Base-Base interactions energy: -112.581 where: short stacking energy: -50.339 Base-Backbone interact. energy: -0.097 local terms energy: -61.316010 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -3.211 tors. eta vs tors. theta energy: -10.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -96.413548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.413548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.413548 (E_RNA) where: Base-Base interactions energy: -30.946 where: short stacking energy: -30.946 Base-Backbone interact. energy: -0.090 local terms energy: -65.377848 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -88.009624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.009624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.009624 (E_RNA) where: Base-Base interactions energy: -35.811 where: short stacking energy: -35.811 Base-Backbone interact. energy: -0.457 local terms energy: -51.741181 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -80.977542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.977542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.977542 (E_RNA) where: Base-Base interactions energy: -29.673 where: short stacking energy: -26.265 Base-Backbone interact. energy: -0.212 local terms energy: -51.092914 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -11.150 flat angles P-C4'-P energy: -8.511 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: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -82.845649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.845649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.845649 (E_RNA) where: Base-Base interactions energy: -30.845 where: short stacking energy: -26.390 Base-Backbone interact. energy: 1.639 local terms energy: -53.639484 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -241.919480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.919480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.919480 (E_RNA) where: Base-Base interactions energy: -158.352 where: short stacking energy: -73.497 Base-Backbone interact. energy: -0.510 local terms energy: -83.057282 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -231.871270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.871270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.871270 (E_RNA) where: Base-Base interactions energy: -147.103 where: short stacking energy: -69.629 Base-Backbone interact. energy: -0.008 local terms energy: -84.760110 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -215.693965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.693965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.693965 (E_RNA) where: Base-Base interactions energy: -135.944 where: short stacking energy: -65.276 Base-Backbone interact. energy: -0.113 local terms energy: -79.637107 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -203.882912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.882912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.882912 (E_RNA) where: Base-Base interactions energy: -119.766 where: short stacking energy: -57.350 Base-Backbone interact. energy: -0.207 local terms energy: -83.910065 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -15.694 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: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -173.439884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.439884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.439884 (E_RNA) where: Base-Base interactions energy: -105.338 where: short stacking energy: -48.899 Base-Backbone interact. energy: -0.614 local terms energy: -67.487205 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -6.227 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -161.246093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.246093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.246093 (E_RNA) where: Base-Base interactions energy: -96.710 where: short stacking energy: -55.032 Base-Backbone interact. energy: -0.894 local terms energy: -63.641827 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -86.788062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.788062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.788062 (E_RNA) where: Base-Base interactions energy: -34.863 where: short stacking energy: -23.630 Base-Backbone interact. energy: -0.279 local terms energy: -51.646491 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: 0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -99.179827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.179827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.179827 (E_RNA) where: Base-Base interactions energy: -35.595 where: short stacking energy: -31.096 Base-Backbone interact. energy: -0.022 local terms energy: -63.563533 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -85.536085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.536085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.536085 (E_RNA) where: Base-Base interactions energy: -27.942 where: short stacking energy: -29.242 Base-Backbone interact. energy: -0.044 local terms energy: -57.550018 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -11.594 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: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -84.883927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.883927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.883927 (E_RNA) where: Base-Base interactions energy: -32.207 where: short stacking energy: -26.460 Base-Backbone interact. energy: -0.220 local terms energy: -52.456592 where: bonds (distance) C4'-P energy: -5.013 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -244.987363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.987363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.987363 (E_RNA) where: Base-Base interactions energy: -153.085 where: short stacking energy: -75.358 Base-Backbone interact. energy: -0.248 local terms energy: -91.654620 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -234.850673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.850673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.850673 (E_RNA) where: Base-Base interactions energy: -148.219 where: short stacking energy: -74.133 Base-Backbone interact. energy: -0.015 local terms energy: -86.616380 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -213.837707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.837707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.837707 (E_RNA) where: Base-Base interactions energy: -124.621 where: short stacking energy: -69.661 Base-Backbone interact. energy: -0.017 local terms energy: -89.199531 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -188.718738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.718738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.718738 (E_RNA) where: Base-Base interactions energy: -121.101 where: short stacking energy: -51.685 Base-Backbone interact. energy: -0.652 local terms energy: -66.965962 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -180.808672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.808672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.808672 (E_RNA) where: Base-Base interactions energy: -108.499 where: short stacking energy: -47.938 Base-Backbone interact. energy: 1.075 local terms energy: -73.384226 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -9.178 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: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -162.386465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.386465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.386465 (E_RNA) where: Base-Base interactions energy: -90.983 where: short stacking energy: -48.301 Base-Backbone interact. energy: -0.008 local terms energy: -71.394983 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -94.197332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.197332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.197332 (E_RNA) where: Base-Base interactions energy: -39.304 where: short stacking energy: -29.578 Base-Backbone interact. energy: -0.329 local terms energy: -54.563876 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -13.564 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: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -124.554782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.554782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.554782 (E_RNA) where: Base-Base interactions energy: -71.797 where: short stacking energy: -35.458 Base-Backbone interact. energy: -0.103 local terms energy: -52.654981 where: bonds (distance) C4'-P energy: -9.220 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -4.212 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: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -93.628937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.628937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.628937 (E_RNA) where: Base-Base interactions energy: -47.653 where: short stacking energy: -27.648 Base-Backbone interact. energy: -0.291 local terms energy: -45.685219 where: bonds (distance) C4'-P energy: -6.430 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -11.447 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: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -92.212787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.212787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.212787 (E_RNA) where: Base-Base interactions energy: -28.828 where: short stacking energy: -28.828 Base-Backbone interact. energy: -0.139 local terms energy: -63.245799 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -237.400411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.400411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.400411 (E_RNA) where: Base-Base interactions energy: -154.918 where: short stacking energy: -71.993 Base-Backbone interact. energy: -0.004 local terms energy: -82.478643 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -212.803899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.803899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.803899 (E_RNA) where: Base-Base interactions energy: -139.213 where: short stacking energy: -57.976 Base-Backbone interact. energy: -0.248 local terms energy: -73.343023 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -226.995600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.995600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.995600 (E_RNA) where: Base-Base interactions energy: -148.285 where: short stacking energy: -67.900 Base-Backbone interact. energy: -0.025 local terms energy: -78.685330 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -182.434649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.434649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.434649 (E_RNA) where: Base-Base interactions energy: -111.001 where: short stacking energy: -61.218 Base-Backbone interact. energy: -0.040 local terms energy: -71.393487 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -12.108 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -187.166126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.166126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.166126 (E_RNA) where: Base-Base interactions energy: -122.968 where: short stacking energy: -62.361 Base-Backbone interact. energy: -0.044 local terms energy: -64.153887 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -8.092 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: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -92.669111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.669111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.669111 (E_RNA) where: Base-Base interactions energy: -37.615 where: short stacking energy: -27.400 Base-Backbone interact. energy: -0.505 local terms energy: -54.548841 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -163.543060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.543060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.543060 (E_RNA) where: Base-Base interactions energy: -104.496 where: short stacking energy: -49.235 Base-Backbone interact. energy: 0.976 local terms energy: -60.022918 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -3.236 tors. eta vs tors. theta energy: -11.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -84.095046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.095046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.095046 (E_RNA) where: Base-Base interactions energy: -30.594 where: short stacking energy: -25.636 Base-Backbone interact. energy: 0.019 local terms energy: -53.520345 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: 5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -116.448652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.448652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.448652 (E_RNA) where: Base-Base interactions energy: -54.670 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.323 local terms energy: -61.455725 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -7.804 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: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -71.494676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.494676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.494676 (E_RNA) where: Base-Base interactions energy: -23.625 where: short stacking energy: -22.977 Base-Backbone interact. energy: -0.245 local terms energy: -47.624846 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -5.159 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -240.524025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.524025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.524025 (E_RNA) where: Base-Base interactions energy: -158.363 where: short stacking energy: -67.259 Base-Backbone interact. energy: -0.073 local terms energy: -82.087811 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -20.191 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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -235.199030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.199030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.199030 (E_RNA) where: Base-Base interactions energy: -155.022 where: short stacking energy: -73.282 Base-Backbone interact. energy: -0.013 local terms energy: -80.163831 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -10.682 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -20.519 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -228.574529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.574529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.574529 (E_RNA) where: Base-Base interactions energy: -151.199 where: short stacking energy: -70.399 Base-Backbone interact. energy: -0.028 local terms energy: -77.347902 where: bonds (distance) C4'-P energy: -10.747 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -183.208416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.208416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.208416 (E_RNA) where: Base-Base interactions energy: -125.909 where: short stacking energy: -58.846 Base-Backbone interact. energy: -0.776 local terms energy: -56.523502 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -186.936315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.936315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.936315 (E_RNA) where: Base-Base interactions energy: -119.775 where: short stacking energy: -56.793 Base-Backbone interact. energy: 0.268 local terms energy: -67.428939 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -103.023945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.023945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.023945 (E_RNA) where: Base-Base interactions energy: -44.760 where: short stacking energy: -33.766 Base-Backbone interact. energy: -0.062 local terms energy: -58.201848 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -10.865 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: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -163.878894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.878894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.878894 (E_RNA) where: Base-Base interactions energy: -101.036 where: short stacking energy: -45.779 Base-Backbone interact. energy: -0.898 local terms energy: -61.945011 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -82.760609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.760609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.760609 (E_RNA) where: Base-Base interactions energy: -26.873 where: short stacking energy: -26.465 Base-Backbone interact. energy: -0.238 local terms energy: -55.650027 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -90.662209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.662209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.662209 (E_RNA) where: Base-Base interactions energy: -41.801 where: short stacking energy: -24.865 Base-Backbone interact. energy: -0.631 local terms energy: -48.231125 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -0.866 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: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -78.490423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.490423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.490423 (E_RNA) where: Base-Base interactions energy: -27.772 where: short stacking energy: -27.772 Base-Backbone interact. energy: -0.043 local terms energy: -50.675558 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -244.999649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.999649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.999649 (E_RNA) where: Base-Base interactions energy: -159.791 where: short stacking energy: -63.291 Base-Backbone interact. energy: -0.256 local terms energy: -84.952969 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -226.172523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.172523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.172523 (E_RNA) where: Base-Base interactions energy: -144.164 where: short stacking energy: -67.266 Base-Backbone interact. energy: -0.024 local terms energy: -81.985051 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -21.331 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: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -222.163417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.163417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.163417 (E_RNA) where: Base-Base interactions energy: -145.970 where: short stacking energy: -67.423 Base-Backbone interact. energy: -0.081 local terms energy: -76.111497 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -197.755443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.755443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.755443 (E_RNA) where: Base-Base interactions energy: -124.229 where: short stacking energy: -60.095 Base-Backbone interact. energy: 1.860 local terms energy: -75.386557 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -184.165180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.165180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.165180 (E_RNA) where: Base-Base interactions energy: -121.081 where: short stacking energy: -59.311 Base-Backbone interact. energy: -0.054 local terms energy: -63.030462 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -7.827 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -182.952687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.952687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.952687 (E_RNA) where: Base-Base interactions energy: -123.605 where: short stacking energy: -60.732 Base-Backbone interact. energy: -0.039 local terms energy: -59.308485 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -7.683 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -90.646236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.646236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.646236 (E_RNA) where: Base-Base interactions energy: -40.964 where: short stacking energy: -24.031 Base-Backbone interact. energy: 1.121 local terms energy: -50.803607 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -90.895012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.895012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.895012 (E_RNA) where: Base-Base interactions energy: -36.943 where: short stacking energy: -17.289 Base-Backbone interact. energy: -0.241 local terms energy: -53.711582 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -8.007 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -97.739369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.739369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.739369 (E_RNA) where: Base-Base interactions energy: -51.145 where: short stacking energy: -25.932 Base-Backbone interact. energy: -0.782 local terms energy: -45.812649 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -11.405 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: 4.290 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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -86.332000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.332000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.332000 (E_RNA) where: Base-Base interactions energy: -25.796 where: short stacking energy: -23.233 Base-Backbone interact. energy: -0.078 local terms energy: -60.457858 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -12.050 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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -250.179335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.179335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.179335 (E_RNA) where: Base-Base interactions energy: -168.383 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.218 local terms energy: -81.578725 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -231.563191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.563191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.563191 (E_RNA) where: Base-Base interactions energy: -151.609 where: short stacking energy: -69.647 Base-Backbone interact. energy: -0.105 local terms energy: -79.848792 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -215.934005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.934005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.934005 (E_RNA) where: Base-Base interactions energy: -139.404 where: short stacking energy: -71.132 Base-Backbone interact. energy: -0.264 local terms energy: -76.265243 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -212.266708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.266708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.266708 (E_RNA) where: Base-Base interactions energy: -147.539 where: short stacking energy: -62.554 Base-Backbone interact. energy: 0.160 local terms energy: -64.887462 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -176.181466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.181466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.181466 (E_RNA) where: Base-Base interactions energy: -105.987 where: short stacking energy: -54.630 Base-Backbone interact. energy: -0.099 local terms energy: -70.095834 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -10.335 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -14.897 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: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -188.362509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.362509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.362509 (E_RNA) where: Base-Base interactions energy: -120.031 where: short stacking energy: -56.645 Base-Backbone interact. energy: 1.132 local terms energy: -69.463030 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -98.666455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.666455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.666455 (E_RNA) where: Base-Base interactions energy: -44.889 where: short stacking energy: -33.173 Base-Backbone interact. energy: -0.238 local terms energy: -53.539134 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -10.322 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -94.999964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.999964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.999964 (E_RNA) where: Base-Base interactions energy: -32.763 where: short stacking energy: -33.363 Base-Backbone interact. energy: -0.204 local terms energy: -62.032654 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -84.810598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.810598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.810598 (E_RNA) where: Base-Base interactions energy: -32.084 where: short stacking energy: -32.084 Base-Backbone interact. energy: -0.161 local terms energy: -52.565851 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -88.677753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.677753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.677753 (E_RNA) where: Base-Base interactions energy: -36.949 where: short stacking energy: -27.643 Base-Backbone interact. energy: -0.099 local terms energy: -51.629793 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: 0.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -246.735926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.735926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.735926 (E_RNA) where: Base-Base interactions energy: -162.297 where: short stacking energy: -67.935 Base-Backbone interact. energy: -0.113 local terms energy: -84.326031 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -237.643297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.643297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.643297 (E_RNA) where: Base-Base interactions energy: -149.101 where: short stacking energy: -73.594 Base-Backbone interact. energy: -0.047 local terms energy: -88.495019 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -186.989267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.989267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.989267 (E_RNA) where: Base-Base interactions energy: -115.906 where: short stacking energy: -62.606 Base-Backbone interact. energy: -0.032 local terms energy: -71.050938 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -19.749 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -222.701035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.701035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.701035 (E_RNA) where: Base-Base interactions energy: -140.036 where: short stacking energy: -71.677 Base-Backbone interact. energy: -0.116 local terms energy: -82.549057 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -176.099647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.099647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.099647 (E_RNA) where: Base-Base interactions energy: -108.891 where: short stacking energy: -49.421 Base-Backbone interact. energy: -0.337 local terms energy: -66.871717 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -11.431 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -180.793053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.793053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.793053 (E_RNA) where: Base-Base interactions energy: -110.147 where: short stacking energy: -47.576 Base-Backbone interact. energy: -0.077 local terms energy: -70.569357 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -123.620499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.620499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.620499 (E_RNA) where: Base-Base interactions energy: -62.403 where: short stacking energy: -39.126 Base-Backbone interact. energy: -0.183 local terms energy: -61.034059 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -2.252 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -91.553449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.553449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.553449 (E_RNA) where: Base-Base interactions energy: -40.451 where: short stacking energy: -32.882 Base-Backbone interact. energy: -0.113 local terms energy: -50.989299 where: bonds (distance) C4'-P energy: -10.283 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -79.686540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.686540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.686540 (E_RNA) where: Base-Base interactions energy: -26.894 where: short stacking energy: -26.894 Base-Backbone interact. energy: 2.925 local terms energy: -55.717647 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -8.525 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -81.385965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.385965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.385965 (E_RNA) where: Base-Base interactions energy: -32.864 where: short stacking energy: -30.003 Base-Backbone interact. energy: 0.228 local terms energy: -48.750158 where: bonds (distance) C4'-P energy: -4.277 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -4.960 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: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -239.871620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.871620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.871620 (E_RNA) where: Base-Base interactions energy: -159.190 where: short stacking energy: -67.771 Base-Backbone interact. energy: -0.198 local terms energy: -80.484117 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -234.626765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.626765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.626765 (E_RNA) where: Base-Base interactions energy: -150.968 where: short stacking energy: -68.870 Base-Backbone interact. energy: 0.289 local terms energy: -83.947728 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -216.569304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.569304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.569304 (E_RNA) where: Base-Base interactions energy: -139.744 where: short stacking energy: -67.858 Base-Backbone interact. energy: -0.206 local terms energy: -76.618843 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -189.680757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.680757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.680757 (E_RNA) where: Base-Base interactions energy: -118.257 where: short stacking energy: -59.718 Base-Backbone interact. energy: -0.055 local terms energy: -71.368685 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -169.054598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.054598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.054598 (E_RNA) where: Base-Base interactions energy: -99.896 where: short stacking energy: -54.636 Base-Backbone interact. energy: -0.033 local terms energy: -69.125447 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -157.755855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.755855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.755855 (E_RNA) where: Base-Base interactions energy: -91.099 where: short stacking energy: -47.066 Base-Backbone interact. energy: -0.685 local terms energy: -65.972587 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -128.014231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.014231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.014231 (E_RNA) where: Base-Base interactions energy: -71.041 where: short stacking energy: -42.514 Base-Backbone interact. energy: -0.110 local terms energy: -56.862740 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -95.336093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.336093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.336093 (E_RNA) where: Base-Base interactions energy: -39.512 where: short stacking energy: -35.793 Base-Backbone interact. energy: -0.056 local terms energy: -55.767734 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -92.888572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.888572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.888572 (E_RNA) where: Base-Base interactions energy: -35.865 where: short stacking energy: -21.620 Base-Backbone interact. energy: -0.709 local terms energy: -56.314829 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -85.172199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.172199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.172199 (E_RNA) where: Base-Base interactions energy: -36.008 where: short stacking energy: -36.008 Base-Backbone interact. energy: -0.041 local terms energy: -49.122826 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -11.589 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -236.684028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.684028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.684028 (E_RNA) where: Base-Base interactions energy: -160.576 where: short stacking energy: -64.569 Base-Backbone interact. energy: -0.197 local terms energy: -75.911541 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -217.671837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.671837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.671837 (E_RNA) where: Base-Base interactions energy: -144.808 where: short stacking energy: -66.267 Base-Backbone interact. energy: -0.749 local terms energy: -72.114709 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -230.593282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.593282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.593282 (E_RNA) where: Base-Base interactions energy: -143.706 where: short stacking energy: -71.549 Base-Backbone interact. energy: -0.098 local terms energy: -86.788515 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -24.009 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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -181.484158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.484158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.484158 (E_RNA) where: Base-Base interactions energy: -117.705 where: short stacking energy: -53.075 Base-Backbone interact. energy: -0.525 local terms energy: -63.254272 where: bonds (distance) C4'-P energy: -10.507 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -13.213 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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -183.836635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.836635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.836635 (E_RNA) where: Base-Base interactions energy: -115.329 where: short stacking energy: -57.642 Base-Backbone interact. energy: -0.104 local terms energy: -68.403667 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -10.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -164.149245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.149245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.149245 (E_RNA) where: Base-Base interactions energy: -105.194 where: short stacking energy: -58.095 Base-Backbone interact. energy: -0.697 local terms energy: -58.257453 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -9.868 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -11.823 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: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -118.781366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.781366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.781366 (E_RNA) where: Base-Base interactions energy: -64.194 where: short stacking energy: -26.372 Base-Backbone interact. energy: -1.457 local terms energy: -53.130604 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -92.835226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.835226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.835226 (E_RNA) where: Base-Base interactions energy: -44.625 where: short stacking energy: -20.495 Base-Backbone interact. energy: -0.063 local terms energy: -48.147673 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: 3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -87.648384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.648384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.648384 (E_RNA) where: Base-Base interactions energy: -32.395 where: short stacking energy: -28.582 Base-Backbone interact. energy: -0.047 local terms energy: -55.206924 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -3.027 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -81.277186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.277186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.277186 (E_RNA) where: Base-Base interactions energy: -33.644 where: short stacking energy: -26.942 Base-Backbone interact. energy: -0.495 local terms energy: -47.137768 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -9.437 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -227.445940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.445940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.445940 (E_RNA) where: Base-Base interactions energy: -146.956 where: short stacking energy: -68.955 Base-Backbone interact. energy: -0.088 local terms energy: -80.401596 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -220.941887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.941887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.941887 (E_RNA) where: Base-Base interactions energy: -142.988 where: short stacking energy: -63.902 Base-Backbone interact. energy: -0.001 local terms energy: -77.953008 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -185.895582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.895582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.895582 (E_RNA) where: Base-Base interactions energy: -112.783 where: short stacking energy: -55.993 Base-Backbone interact. energy: -0.024 local terms energy: -73.088935 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -13.773 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: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -229.051363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.051363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.051363 (E_RNA) where: Base-Base interactions energy: -146.434 where: short stacking energy: -70.612 Base-Backbone interact. energy: -0.002 local terms energy: -82.615223 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -22.564 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: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -172.544534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.544534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.544534 (E_RNA) where: Base-Base interactions energy: -107.082 where: short stacking energy: -48.281 Base-Backbone interact. energy: -0.215 local terms energy: -65.247634 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -8.443 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -169.307215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.307215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.307215 (E_RNA) where: Base-Base interactions energy: -110.287 where: short stacking energy: -52.490 Base-Backbone interact. energy: -0.128 local terms energy: -58.892258 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -94.395337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.395337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.395337 (E_RNA) where: Base-Base interactions energy: -37.017 where: short stacking energy: -30.677 Base-Backbone interact. energy: 0.396 local terms energy: -57.774875 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -100.505618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.505618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.505618 (E_RNA) where: Base-Base interactions energy: -43.147 where: short stacking energy: -29.446 Base-Backbone interact. energy: 1.012 local terms energy: -58.370899 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -84.795364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.795364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.795364 (E_RNA) where: Base-Base interactions energy: -36.765 where: short stacking energy: -27.486 Base-Backbone interact. energy: 0.464 local terms energy: -48.493954 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -3.856 tors. eta vs tors. theta energy: -2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -77.703950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.703950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.703950 (E_RNA) where: Base-Base interactions energy: -25.154 where: short stacking energy: -25.014 Base-Backbone interact. energy: 0.352 local terms energy: -52.902011 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -234.835723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.835723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.835723 (E_RNA) where: Base-Base interactions energy: -152.819 where: short stacking energy: -78.257 Base-Backbone interact. energy: -0.002 local terms energy: -82.015046 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -225.652372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.652372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.652372 (E_RNA) where: Base-Base interactions energy: -141.365 where: short stacking energy: -66.015 Base-Backbone interact. energy: 0.430 local terms energy: -84.717603 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -20.329 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: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -194.791875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.791875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.791875 (E_RNA) where: Base-Base interactions energy: -124.219 where: short stacking energy: -66.896 Base-Backbone interact. energy: -0.037 local terms energy: -70.535301 where: bonds (distance) C4'-P energy: -9.993 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -220.068402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.068402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.068402 (E_RNA) where: Base-Base interactions energy: -141.938 where: short stacking energy: -60.754 Base-Backbone interact. energy: 1.157 local terms energy: -79.287788 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -16.834 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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -192.047090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.047090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.047090 (E_RNA) where: Base-Base interactions energy: -121.940 where: short stacking energy: -50.485 Base-Backbone interact. energy: -0.026 local terms energy: -70.080933 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -15.052 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -151.391522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.391522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.391522 (E_RNA) where: Base-Base interactions energy: -88.880 where: short stacking energy: -43.360 Base-Backbone interact. energy: -0.045 local terms energy: -62.465872 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -12.050 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -132.230006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.230006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.230006 (E_RNA) where: Base-Base interactions energy: -67.435 where: short stacking energy: -34.862 Base-Backbone interact. energy: -0.207 local terms energy: -64.588393 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -85.953059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.953059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.953059 (E_RNA) where: Base-Base interactions energy: -27.402 where: short stacking energy: -24.201 Base-Backbone interact. energy: -0.146 local terms energy: -58.405360 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -88.290839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.290839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.290839 (E_RNA) where: Base-Base interactions energy: -43.573 where: short stacking energy: -27.263 Base-Backbone interact. energy: -0.972 local terms energy: -43.746278 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -1.599 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -90.360244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.360244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.360244 (E_RNA) where: Base-Base interactions energy: -36.541 where: short stacking energy: -25.210 Base-Backbone interact. energy: -0.219 local terms energy: -53.600184 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: 2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -227.082434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.082434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.082434 (E_RNA) where: Base-Base interactions energy: -146.825 where: short stacking energy: -69.423 Base-Backbone interact. energy: -0.103 local terms energy: -80.154451 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -21.018 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -219.830053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.830053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.830053 (E_RNA) where: Base-Base interactions energy: -136.222 where: short stacking energy: -66.277 Base-Backbone interact. energy: -0.008 local terms energy: -83.599746 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -232.314082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.314082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.314082 (E_RNA) where: Base-Base interactions energy: -148.603 where: short stacking energy: -73.838 Base-Backbone interact. energy: -0.526 local terms energy: -83.185294 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -25.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -193.399986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.399986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.399986 (E_RNA) where: Base-Base interactions energy: -117.233 where: short stacking energy: -65.048 Base-Backbone interact. energy: -0.028 local terms energy: -76.139191 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -20.359 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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -178.555180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.555180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.555180 (E_RNA) where: Base-Base interactions energy: -101.091 where: short stacking energy: -55.104 Base-Backbone interact. energy: -0.035 local terms energy: -77.429313 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -194.336724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.336724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.336724 (E_RNA) where: Base-Base interactions energy: -114.932 where: short stacking energy: -55.763 Base-Backbone interact. energy: -0.010 local terms energy: -79.394743 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -101.992304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.992304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.992304 (E_RNA) where: Base-Base interactions energy: -39.657 where: short stacking energy: -39.076 Base-Backbone interact. energy: -0.022 local terms energy: -62.313677 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -78.870349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.870349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.870349 (E_RNA) where: Base-Base interactions energy: -33.341 where: short stacking energy: -26.384 Base-Backbone interact. energy: -0.448 local terms energy: -45.081013 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -9.917 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -88.973218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.973218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.973218 (E_RNA) where: Base-Base interactions energy: -36.950 where: short stacking energy: -16.595 Base-Backbone interact. energy: -0.802 local terms energy: -51.220474 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -7.366 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: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -75.824141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.824141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.824141 (E_RNA) where: Base-Base interactions energy: -31.421 where: short stacking energy: -12.179 Base-Backbone interact. energy: 0.348 local terms energy: -44.751387 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -5.179 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: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -221.147263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.147263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.147263 (E_RNA) where: Base-Base interactions energy: -143.215 where: short stacking energy: -71.878 Base-Backbone interact. energy: 0.101 local terms energy: -78.033442 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -230.171075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.171075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.171075 (E_RNA) where: Base-Base interactions energy: -148.774 where: short stacking energy: -69.531 Base-Backbone interact. energy: 0.637 local terms energy: -82.034311 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -224.411416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.411416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.411416 (E_RNA) where: Base-Base interactions energy: -142.942 where: short stacking energy: -64.932 Base-Backbone interact. energy: -0.004 local terms energy: -81.465521 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -184.888848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.888848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.888848 (E_RNA) where: Base-Base interactions energy: -106.770 where: short stacking energy: -58.076 Base-Backbone interact. energy: -0.020 local terms energy: -78.099371 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -13.502 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -157.043313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.043313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.043313 (E_RNA) where: Base-Base interactions energy: -92.056 where: short stacking energy: -43.511 Base-Backbone interact. energy: -0.427 local terms energy: -64.561042 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -192.891420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.891420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.891420 (E_RNA) where: Base-Base interactions energy: -123.621 where: short stacking energy: -62.060 Base-Backbone interact. energy: -0.002 local terms energy: -69.268475 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -100.080769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.080769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.080769 (E_RNA) where: Base-Base interactions energy: -44.157 where: short stacking energy: -31.735 Base-Backbone interact. energy: -0.019 local terms energy: -55.905082 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -11.795 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -94.119231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.119231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.119231 (E_RNA) where: Base-Base interactions energy: -34.673 where: short stacking energy: -32.863 Base-Backbone interact. energy: -0.169 local terms energy: -59.277095 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -93.135502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.135502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.135502 (E_RNA) where: Base-Base interactions energy: -46.505 where: short stacking energy: -27.142 Base-Backbone interact. energy: -0.443 local terms energy: -46.187970 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -9.908 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -0.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -81.662791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.662791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.662791 (E_RNA) where: Base-Base interactions energy: -29.710 where: short stacking energy: -22.724 Base-Backbone interact. energy: -0.410 local terms energy: -51.542527 where: bonds (distance) C4'-P energy: -6.209 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -228.335358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.335358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.335358 (E_RNA) where: Base-Base interactions energy: -150.455 where: short stacking energy: -60.078 Base-Backbone interact. energy: 0.786 local terms energy: -78.666345 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -221.763897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.763897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.763897 (E_RNA) where: Base-Base interactions energy: -139.079 where: short stacking energy: -58.330 Base-Backbone interact. energy: -0.283 local terms energy: -82.401408 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -13.937 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: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -226.772456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.772456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.772456 (E_RNA) where: Base-Base interactions energy: -148.171 where: short stacking energy: -69.117 Base-Backbone interact. energy: -0.043 local terms energy: -78.558203 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -192.350035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.350035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.350035 (E_RNA) where: Base-Base interactions energy: -115.849 where: short stacking energy: -60.834 Base-Backbone interact. energy: -0.249 local terms energy: -76.251368 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -9.929 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: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -199.628231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.628231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.628231 (E_RNA) where: Base-Base interactions energy: -124.001 where: short stacking energy: -61.928 Base-Backbone interact. energy: -0.164 local terms energy: -75.463569 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -9.537 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -166.127207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.127207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.127207 (E_RNA) where: Base-Base interactions energy: -96.031 where: short stacking energy: -49.081 Base-Backbone interact. energy: -0.014 local terms energy: -70.082015 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -106.807668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.807668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.807668 (E_RNA) where: Base-Base interactions energy: -44.377 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.153 local terms energy: -62.277591 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -94.385123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.385123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.385123 (E_RNA) where: Base-Base interactions energy: -34.036 where: short stacking energy: -28.829 Base-Backbone interact. energy: -0.196 local terms energy: -60.153917 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -10.738 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: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -102.904816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.904816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.904816 (E_RNA) where: Base-Base interactions energy: -49.359 where: short stacking energy: -26.182 Base-Backbone interact. energy: -0.327 local terms energy: -53.218371 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -9.963 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -3.891 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: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -80.692775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.692775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.692775 (E_RNA) where: Base-Base interactions energy: -26.998 where: short stacking energy: -26.350 Base-Backbone interact. energy: -0.071 local terms energy: -53.623478 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -8.103 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: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -248.222569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.222569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.222569 (E_RNA) where: Base-Base interactions energy: -152.885 where: short stacking energy: -79.615 Base-Backbone interact. energy: -0.001 local terms energy: -95.336533 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -239.125498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.125498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.125498 (E_RNA) where: Base-Base interactions energy: -152.911 where: short stacking energy: -75.648 Base-Backbone interact. energy: -0.116 local terms energy: -86.097926 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -218.154456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.154456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.154456 (E_RNA) where: Base-Base interactions energy: -142.568 where: short stacking energy: -70.331 Base-Backbone interact. energy: -0.069 local terms energy: -75.517770 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -211.863732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.863732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.863732 (E_RNA) where: Base-Base interactions energy: -136.164 where: short stacking energy: -63.698 Base-Backbone interact. energy: 1.040 local terms energy: -76.738939 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -189.907728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.907728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.907728 (E_RNA) where: Base-Base interactions energy: -117.204 where: short stacking energy: -53.646 Base-Backbone interact. energy: -0.033 local terms energy: -72.670023 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -7.947 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: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -112.749621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.749621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.749621 (E_RNA) where: Base-Base interactions energy: -54.705 where: short stacking energy: -31.919 Base-Backbone interact. energy: -0.187 local terms energy: -57.857144 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -9.213 flat angles P-C4'-P energy: -9.584 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: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -156.225325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.225325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.225325 (E_RNA) where: Base-Base interactions energy: -90.728 where: short stacking energy: -43.225 Base-Backbone interact. energy: -0.075 local terms energy: -65.421680 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -9.125 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: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -91.226669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.226669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.226669 (E_RNA) where: Base-Base interactions energy: -38.976 where: short stacking energy: -24.295 Base-Backbone interact. energy: -0.883 local terms energy: -51.368489 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -79.254387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.254387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.254387 (E_RNA) where: Base-Base interactions energy: -21.942 where: short stacking energy: -21.942 Base-Backbone interact. energy: -0.097 local terms energy: -57.215392 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -5.866 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: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -80.706754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.706754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.706754 (E_RNA) where: Base-Base interactions energy: -28.248 where: short stacking energy: -28.248 Base-Backbone interact. energy: -0.196 local terms energy: -52.262066 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -235.991363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.991363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.991363 (E_RNA) where: Base-Base interactions energy: -152.521 where: short stacking energy: -77.880 Base-Backbone interact. energy: -0.070 local terms energy: -83.400762 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -237.636678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.636678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.636678 (E_RNA) where: Base-Base interactions energy: -144.176 where: short stacking energy: -69.114 Base-Backbone interact. energy: -0.012 local terms energy: -93.449059 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -24.702 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -223.070930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.070930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.070930 (E_RNA) where: Base-Base interactions energy: -147.325 where: short stacking energy: -51.667 Base-Backbone interact. energy: -0.625 local terms energy: -75.121446 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -12.618 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: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -210.646248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.646248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.646248 (E_RNA) where: Base-Base interactions energy: -139.048 where: short stacking energy: -53.644 Base-Backbone interact. energy: 2.608 local terms energy: -74.206781 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -172.991841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.991841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.991841 (E_RNA) where: Base-Base interactions energy: -103.968 where: short stacking energy: -51.822 Base-Backbone interact. energy: -0.170 local terms energy: -68.854017 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -10.248 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: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -90.572575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.572575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.572575 (E_RNA) where: Base-Base interactions energy: -31.867 where: short stacking energy: -30.696 Base-Backbone interact. energy: -0.092 local terms energy: -58.614322 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -12.095 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: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -157.172042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.172042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.172042 (E_RNA) where: Base-Base interactions energy: -92.926 where: short stacking energy: -43.670 Base-Backbone interact. energy: -0.310 local terms energy: -63.936434 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -9.668 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -10.422 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: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -110.548194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.548194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.548194 (E_RNA) where: Base-Base interactions energy: -53.883 where: short stacking energy: -27.314 Base-Backbone interact. energy: -0.103 local terms energy: -56.562921 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -1.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -83.632439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.632439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.632439 (E_RNA) where: Base-Base interactions energy: -34.815 where: short stacking energy: -34.815 Base-Backbone interact. energy: -0.804 local terms energy: -48.013015 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -8.745 flat angles P-C4'-P energy: -3.509 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -71.386779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.386779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.386779 (E_RNA) where: Base-Base interactions energy: -18.397 where: short stacking energy: -15.784 Base-Backbone interact. energy: -0.307 local terms energy: -52.682835 where: bonds (distance) C4'-P energy: -8.398 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -229.678800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.678800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.678800 (E_RNA) where: Base-Base interactions energy: -143.121 where: short stacking energy: -60.287 Base-Backbone interact. energy: -0.623 local terms energy: -85.934389 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -12.658 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -241.862993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.862993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.862993 (E_RNA) where: Base-Base interactions energy: -159.578 where: short stacking energy: -67.985 Base-Backbone interact. energy: -0.120 local terms energy: -82.165469 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -13.500 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: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -229.352087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.352087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.352087 (E_RNA) where: Base-Base interactions energy: -144.879 where: short stacking energy: -70.940 Base-Backbone interact. energy: -0.016 local terms energy: -84.456829 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -210.828767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.828767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.828767 (E_RNA) where: Base-Base interactions energy: -131.548 where: short stacking energy: -60.087 Base-Backbone interact. energy: -0.557 local terms energy: -78.723876 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -19.559 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: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -188.617526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.617526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.617526 (E_RNA) where: Base-Base interactions energy: -119.667 where: short stacking energy: -60.706 Base-Backbone interact. energy: 0.012 local terms energy: -68.962492 where: bonds (distance) C4'-P energy: -10.378 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -152.410475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.410475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.410475 (E_RNA) where: Base-Base interactions energy: -90.776 where: short stacking energy: -43.663 Base-Backbone interact. energy: -0.154 local terms energy: -61.480715 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -93.554591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.554591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.554591 (E_RNA) where: Base-Base interactions energy: -42.451 where: short stacking energy: -40.932 Base-Backbone interact. energy: -0.545 local terms energy: -50.558565 where: bonds (distance) C4'-P energy: -9.120 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -8.911 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -93.580716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.580716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.580716 (E_RNA) where: Base-Base interactions energy: -33.459 where: short stacking energy: -33.459 Base-Backbone interact. energy: -0.293 local terms energy: -59.828839 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -9.689 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -11.680 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: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -89.858711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.858711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.858711 (E_RNA) where: Base-Base interactions energy: -31.524 where: short stacking energy: -20.974 Base-Backbone interact. energy: -0.203 local terms energy: -58.131244 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -79.644109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.644109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.644109 (E_RNA) where: Base-Base interactions energy: -28.548 where: short stacking energy: -28.548 Base-Backbone interact. energy: -0.108 local terms energy: -50.987366 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -226.541834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.541834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.541834 (E_RNA) where: Base-Base interactions energy: -150.156 where: short stacking energy: -61.421 Base-Backbone interact. energy: -0.169 local terms energy: -76.216794 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -13.274 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -227.051369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.051369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.051369 (E_RNA) where: Base-Base interactions energy: -145.801 where: short stacking energy: -66.449 Base-Backbone interact. energy: -0.060 local terms energy: -81.190331 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -22.729 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: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -228.302436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.302436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.302436 (E_RNA) where: Base-Base interactions energy: -146.255 where: short stacking energy: -71.549 Base-Backbone interact. energy: -0.018 local terms energy: -82.029400 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -202.999349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.999349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.999349 (E_RNA) where: Base-Base interactions energy: -133.500 where: short stacking energy: -58.036 Base-Backbone interact. energy: -0.097 local terms energy: -69.402436 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -182.239707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.239707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.239707 (E_RNA) where: Base-Base interactions energy: -115.792 where: short stacking energy: -51.269 Base-Backbone interact. energy: -0.851 local terms energy: -65.596847 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -12.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -181.344596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.344596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.344596 (E_RNA) where: Base-Base interactions energy: -115.008 where: short stacking energy: -57.773 Base-Backbone interact. energy: -0.734 local terms energy: -65.602505 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -93.927488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.927488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.927488 (E_RNA) where: Base-Base interactions energy: -37.182 where: short stacking energy: -33.581 Base-Backbone interact. energy: -0.123 local terms energy: -56.623004 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -86.606706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.606706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.606706 (E_RNA) where: Base-Base interactions energy: -31.369 where: short stacking energy: -30.372 Base-Backbone interact. energy: 0.595 local terms energy: -55.832463 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -84.457844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.457844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.457844 (E_RNA) where: Base-Base interactions energy: -41.558 where: short stacking energy: -32.079 Base-Backbone interact. energy: 0.096 local terms energy: -42.995479 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -8.942 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: 3.506 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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -75.320876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.320876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.320876 (E_RNA) where: Base-Base interactions energy: -30.247 where: short stacking energy: -22.244 Base-Backbone interact. energy: -1.545 local terms energy: -43.529054 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: 0.227 tors. eta vs tors. theta energy: 3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -244.449226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.449226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.449226 (E_RNA) where: Base-Base interactions energy: -173.930 where: short stacking energy: -65.988 Base-Backbone interact. energy: -0.316 local terms energy: -70.203355 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -222.564467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.564467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.564467 (E_RNA) where: Base-Base interactions energy: -141.014 where: short stacking energy: -67.397 Base-Backbone interact. energy: -0.013 local terms energy: -81.538124 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -224.314351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.314351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.314351 (E_RNA) where: Base-Base interactions energy: -141.041 where: short stacking energy: -70.615 Base-Backbone interact. energy: -0.698 local terms energy: -82.574705 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -190.117215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.117215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.117215 (E_RNA) where: Base-Base interactions energy: -114.905 where: short stacking energy: -54.281 Base-Backbone interact. energy: -0.013 local terms energy: -75.199472 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -16.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -190.322496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.322496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.322496 (E_RNA) where: Base-Base interactions energy: -116.059 where: short stacking energy: -48.165 Base-Backbone interact. energy: 0.613 local terms energy: -74.875872 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -189.791103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.791103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.791103 (E_RNA) where: Base-Base interactions energy: -114.766 where: short stacking energy: -61.040 Base-Backbone interact. energy: -0.002 local terms energy: -75.022764 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -13.335 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: 383 Temperature: 1.200000 Total energy: -97.430825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.430825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.430825 (E_RNA) where: Base-Base interactions energy: -43.102 where: short stacking energy: -36.846 Base-Backbone interact. energy: 0.604 local terms energy: -54.933529 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -4.168 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: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -88.388939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.388939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.388939 (E_RNA) where: Base-Base interactions energy: -35.867 where: short stacking energy: -31.575 Base-Backbone interact. energy: -0.174 local terms energy: -52.347071 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -10.170 flat angles C4'-P-C4' energy: -9.897 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -102.377809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.377809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.377809 (E_RNA) where: Base-Base interactions energy: -50.002 where: short stacking energy: -37.518 Base-Backbone interact. energy: -0.326 local terms energy: -52.049794 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -6.702 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -154.417684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.417684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.417684 (E_RNA) where: Base-Base interactions energy: -89.852 where: short stacking energy: -41.639 Base-Backbone interact. energy: -0.083 local terms energy: -64.482629 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -13.270 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -234.051927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.051927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.051927 (E_RNA) where: Base-Base interactions energy: -145.630 where: short stacking energy: -73.333 Base-Backbone interact. energy: -0.005 local terms energy: -88.417811 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -22.762 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: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -236.909501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.909501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.909501 (E_RNA) where: Base-Base interactions energy: -160.456 where: short stacking energy: -64.720 Base-Backbone interact. energy: -0.865 local terms energy: -75.588286 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -205.290004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.290004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.290004 (E_RNA) where: Base-Base interactions energy: -132.204 where: short stacking energy: -64.958 Base-Backbone interact. energy: -0.451 local terms energy: -72.635687 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -216.626915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.626915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.626915 (E_RNA) where: Base-Base interactions energy: -145.100 where: short stacking energy: -60.207 Base-Backbone interact. energy: -0.013 local terms energy: -71.513949 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -191.273381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.273381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.273381 (E_RNA) where: Base-Base interactions energy: -123.851 where: short stacking energy: -60.377 Base-Backbone interact. energy: -0.022 local terms energy: -67.400902 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -10.802 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -186.593777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.593777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.593777 (E_RNA) where: Base-Base interactions energy: -116.957 where: short stacking energy: -46.640 Base-Backbone interact. energy: -0.116 local terms energy: -69.521043 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -10.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -87.859281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.859281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.859281 (E_RNA) where: Base-Base interactions energy: -37.761 where: short stacking energy: -35.702 Base-Backbone interact. energy: -0.156 local terms energy: -49.942890 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -8.304 flat angles P-C4'-P energy: -10.041 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: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -84.479749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.479749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.479749 (E_RNA) where: Base-Base interactions energy: -32.506 where: short stacking energy: -26.906 Base-Backbone interact. energy: 2.394 local terms energy: -54.367892 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -147.250338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.250338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.250338 (E_RNA) where: Base-Base interactions energy: -90.640 where: short stacking energy: -35.386 Base-Backbone interact. energy: -0.149 local terms energy: -56.461369 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -81.621042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.621042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.621042 (E_RNA) where: Base-Base interactions energy: -27.006 where: short stacking energy: -19.548 Base-Backbone interact. energy: 0.431 local terms energy: -55.046043 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: 0.512 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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -232.189860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.189860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.189860 (E_RNA) where: Base-Base interactions energy: -154.427 where: short stacking energy: -66.777 Base-Backbone interact. energy: 2.507 local terms energy: -80.269711 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -17.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -223.000178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.000178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.000178 (E_RNA) where: Base-Base interactions energy: -148.021 where: short stacking energy: -68.477 Base-Backbone interact. energy: -0.374 local terms energy: -74.605200 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -223.791168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.791168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.791168 (E_RNA) where: Base-Base interactions energy: -143.374 where: short stacking energy: -73.574 Base-Backbone interact. energy: 0.357 local terms energy: -80.773615 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -211.554324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.554324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.554324 (E_RNA) where: Base-Base interactions energy: -131.273 where: short stacking energy: -63.028 Base-Backbone interact. energy: -0.001 local terms energy: -80.280635 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -190.000620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.000620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.000620 (E_RNA) where: Base-Base interactions energy: -117.649 where: short stacking energy: -54.680 Base-Backbone interact. energy: -0.536 local terms energy: -71.815785 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -14.150 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: 385 Temperature: 1.150000 Total energy: -160.028178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.028178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.028178 (E_RNA) where: Base-Base interactions energy: -95.489 where: short stacking energy: -49.387 Base-Backbone interact. energy: -0.229 local terms energy: -64.309607 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -93.222917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.222917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.222917 (E_RNA) where: Base-Base interactions energy: -43.798 where: short stacking energy: -35.005 Base-Backbone interact. energy: -0.313 local terms energy: -49.112250 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -5.199 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -138.862047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.862047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.862047 (E_RNA) where: Base-Base interactions energy: -83.346 where: short stacking energy: -34.690 Base-Backbone interact. energy: -0.406 local terms energy: -55.110704 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -4.674 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -90.167627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.167627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.167627 (E_RNA) where: Base-Base interactions energy: -26.514 where: short stacking energy: -26.514 Base-Backbone interact. energy: -0.175 local terms energy: -63.479001 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -87.899109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.899109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.899109 (E_RNA) where: Base-Base interactions energy: -38.548 where: short stacking energy: -14.708 Base-Backbone interact. energy: -0.708 local terms energy: -48.643353 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -8.019 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: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -231.422577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.422577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.422577 (E_RNA) where: Base-Base interactions energy: -150.419 where: short stacking energy: -68.906 Base-Backbone interact. energy: -0.001 local terms energy: -81.001933 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -21.069 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: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -231.543341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.543341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.543341 (E_RNA) where: Base-Base interactions energy: -144.279 where: short stacking energy: -69.224 Base-Backbone interact. energy: -0.002 local terms energy: -87.262765 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -228.219493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.219493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.219493 (E_RNA) where: Base-Base interactions energy: -142.734 where: short stacking energy: -75.406 Base-Backbone interact. energy: -0.003 local terms energy: -85.482554 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -22.366 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: 386 Temperature: 1.050000 Total energy: -217.108152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.108152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.108152 (E_RNA) where: Base-Base interactions energy: -142.543 where: short stacking energy: -63.008 Base-Backbone interact. energy: -0.030 local terms energy: -74.535722 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -11.442 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: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -185.866527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.866527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.866527 (E_RNA) where: Base-Base interactions energy: -118.089 where: short stacking energy: -57.326 Base-Backbone interact. energy: 0.112 local terms energy: -67.889617 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -14.888 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -160.042410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.042410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.042410 (E_RNA) where: Base-Base interactions energy: -112.558 where: short stacking energy: -45.194 Base-Backbone interact. energy: 0.128 local terms energy: -47.612163 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -10.308 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -1.303 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: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -151.244005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.244005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.244005 (E_RNA) where: Base-Base interactions energy: -94.201 where: short stacking energy: -47.098 Base-Backbone interact. energy: -0.329 local terms energy: -56.714069 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -6.209 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: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -86.344176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.344176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.344176 (E_RNA) where: Base-Base interactions energy: -32.703 where: short stacking energy: -31.543 Base-Backbone interact. energy: -0.009 local terms energy: -53.632188 where: bonds (distance) C4'-P energy: -9.427 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -3.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -91.077300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.077300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.077300 (E_RNA) where: Base-Base interactions energy: -32.441 where: short stacking energy: -24.688 Base-Backbone interact. energy: -0.138 local terms energy: -58.498416 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -81.751772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.751772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.751772 (E_RNA) where: Base-Base interactions energy: -31.984 where: short stacking energy: -31.563 Base-Backbone interact. energy: -0.370 local terms energy: -49.397221 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -228.467679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.467679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.467679 (E_RNA) where: Base-Base interactions energy: -144.674 where: short stacking energy: -69.340 Base-Backbone interact. energy: -0.110 local terms energy: -83.683903 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -21.975 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: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -221.847408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.847408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.847408 (E_RNA) where: Base-Base interactions energy: -143.591 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.061 local terms energy: -78.195827 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -19.267 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: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -209.378744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.378744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.378744 (E_RNA) where: Base-Base interactions energy: -129.945 where: short stacking energy: -70.855 Base-Backbone interact. energy: -0.042 local terms energy: -79.391467 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -19.181 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -219.666608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.666608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.666608 (E_RNA) where: Base-Base interactions energy: -147.703 where: short stacking energy: -73.071 Base-Backbone interact. energy: -0.053 local terms energy: -71.910385 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -192.983917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.983917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.983917 (E_RNA) where: Base-Base interactions energy: -119.923 where: short stacking energy: -59.254 Base-Backbone interact. energy: -0.088 local terms energy: -72.972741 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -176.028877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.028877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.028877 (E_RNA) where: Base-Base interactions energy: -100.914 where: short stacking energy: -58.838 Base-Backbone interact. energy: -0.135 local terms energy: -74.980143 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -15.693 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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -158.776775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.776775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.776775 (E_RNA) where: Base-Base interactions energy: -87.335 where: short stacking energy: -45.197 Base-Backbone interact. energy: -0.108 local terms energy: -71.333030 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -91.347905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.347905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.347905 (E_RNA) where: Base-Base interactions energy: -37.330 where: short stacking energy: -28.692 Base-Backbone interact. energy: 1.217 local terms energy: -55.234876 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -83.515525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.515525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.515525 (E_RNA) where: Base-Base interactions energy: -31.357 where: short stacking energy: -29.459 Base-Backbone interact. energy: -0.240 local terms energy: -51.918508 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -9.413 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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -78.408295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.408295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.408295 (E_RNA) where: Base-Base interactions energy: -27.292 where: short stacking energy: -21.509 Base-Backbone interact. energy: 2.627 local terms energy: -53.743787 where: bonds (distance) C4'-P energy: -9.808 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -9.231 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -239.944920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.944920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.944920 (E_RNA) where: Base-Base interactions energy: -152.223 where: short stacking energy: -76.870 Base-Backbone interact. energy: 0.218 local terms energy: -87.939699 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -229.579957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.579957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.579957 (E_RNA) where: Base-Base interactions energy: -146.521 where: short stacking energy: -67.639 Base-Backbone interact. energy: -0.105 local terms energy: -82.954138 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -221.667709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.667709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.667709 (E_RNA) where: Base-Base interactions energy: -141.238 where: short stacking energy: -59.256 Base-Backbone interact. energy: -0.574 local terms energy: -79.854961 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -195.917182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.917182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.917182 (E_RNA) where: Base-Base interactions energy: -123.430 where: short stacking energy: -67.824 Base-Backbone interact. energy: -0.011 local terms energy: -72.475775 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -176.591616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.591616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.591616 (E_RNA) where: Base-Base interactions energy: -104.260 where: short stacking energy: -54.517 Base-Backbone interact. energy: -0.237 local terms energy: -72.094622 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -10.655 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: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -177.252749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.252749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.252749 (E_RNA) where: Base-Base interactions energy: -122.300 where: short stacking energy: -48.871 Base-Backbone interact. energy: -0.442 local terms energy: -54.510800 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -10.054 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -9.389 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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -101.376187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.376187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.376187 (E_RNA) where: Base-Base interactions energy: -41.382 where: short stacking energy: -31.351 Base-Backbone interact. energy: -1.387 local terms energy: -58.607472 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -146.321039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.321039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.321039 (E_RNA) where: Base-Base interactions energy: -86.821 where: short stacking energy: -41.498 Base-Backbone interact. energy: -0.111 local terms energy: -59.389651 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -82.292882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.292882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.292882 (E_RNA) where: Base-Base interactions energy: -25.342 where: short stacking energy: -23.904 Base-Backbone interact. energy: -0.105 local terms energy: -56.846232 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -0.650 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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -75.737875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.737875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.737875 (E_RNA) where: Base-Base interactions energy: -28.245 where: short stacking energy: -28.245 Base-Backbone interact. energy: -0.083 local terms energy: -47.409929 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -239.724552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.724552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.724552 (E_RNA) where: Base-Base interactions energy: -151.480 where: short stacking energy: -74.237 Base-Backbone interact. energy: -0.001 local terms energy: -88.244156 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -228.067995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.067995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.067995 (E_RNA) where: Base-Base interactions energy: -143.880 where: short stacking energy: -67.372 Base-Backbone interact. energy: -0.419 local terms energy: -83.769357 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -22.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -227.935876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.935876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.935876 (E_RNA) where: Base-Base interactions energy: -149.678 where: short stacking energy: -73.324 Base-Backbone interact. energy: -0.000 local terms energy: -78.257343 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -21.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -198.928579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.928579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.928579 (E_RNA) where: Base-Base interactions energy: -127.465 where: short stacking energy: -55.432 Base-Backbone interact. energy: -0.153 local terms energy: -71.311290 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -16.568 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: 389 Temperature: 1.100000 Total energy: -174.691109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.691109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.691109 (E_RNA) where: Base-Base interactions energy: -101.625 where: short stacking energy: -53.018 Base-Backbone interact. energy: -0.019 local terms energy: -73.047171 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -160.055460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.055460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.055460 (E_RNA) where: Base-Base interactions energy: -96.860 where: short stacking energy: -35.887 Base-Backbone interact. energy: -0.399 local terms energy: -62.797268 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -97.171622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.171622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.171622 (E_RNA) where: Base-Base interactions energy: -42.869 where: short stacking energy: -34.452 Base-Backbone interact. energy: -0.039 local terms energy: -54.263516 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -11.170 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -7.430 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: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -147.426644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.426644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.426644 (E_RNA) where: Base-Base interactions energy: -84.470 where: short stacking energy: -38.768 Base-Backbone interact. energy: -0.101 local terms energy: -62.855091 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -4.155 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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -86.449711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.449711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.449711 (E_RNA) where: Base-Base interactions energy: -34.526 where: short stacking energy: -17.033 Base-Backbone interact. energy: -0.698 local terms energy: -51.225032 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: 0.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -78.120143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.120143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.120143 (E_RNA) where: Base-Base interactions energy: -25.172 where: short stacking energy: -25.172 Base-Backbone interact. energy: -1.018 local terms energy: -51.930663 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -9.888 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: 0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -237.901739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.901739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.901739 (E_RNA) where: Base-Base interactions energy: -151.629 where: short stacking energy: -64.271 Base-Backbone interact. energy: -0.292 local terms energy: -85.980422 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -21.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -226.017907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.017907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.017907 (E_RNA) where: Base-Base interactions energy: -144.105 where: short stacking energy: -63.267 Base-Backbone interact. energy: -0.243 local terms energy: -81.670423 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -18.788 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: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -226.446907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.446907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.446907 (E_RNA) where: Base-Base interactions energy: -142.977 where: short stacking energy: -66.273 Base-Backbone interact. energy: -0.115 local terms energy: -83.354428 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -17.844 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: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -198.478762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.478762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.478762 (E_RNA) where: Base-Base interactions energy: -132.554 where: short stacking energy: -51.412 Base-Backbone interact. energy: -0.023 local terms energy: -65.902054 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -10.022 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -183.394140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.394140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.394140 (E_RNA) where: Base-Base interactions energy: -113.717 where: short stacking energy: -66.684 Base-Backbone interact. energy: 0.319 local terms energy: -69.995467 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -19.308 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: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -168.842049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.842049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.842049 (E_RNA) where: Base-Base interactions energy: -97.015 where: short stacking energy: -44.294 Base-Backbone interact. energy: 0.412 local terms energy: -72.239691 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -153.438414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.438414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.438414 (E_RNA) where: Base-Base interactions energy: -97.496 where: short stacking energy: -44.115 Base-Backbone interact. energy: 1.170 local terms energy: -57.113013 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -2.859 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -90.550519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.550519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.550519 (E_RNA) where: Base-Base interactions energy: -29.191 where: short stacking energy: -29.026 Base-Backbone interact. energy: -0.041 local terms energy: -61.318461 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -11.525 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -93.577222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.577222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.577222 (E_RNA) where: Base-Base interactions energy: -38.489 where: short stacking energy: -38.489 Base-Backbone interact. energy: -0.306 local terms energy: -54.781995 where: bonds (distance) C4'-P energy: -9.778 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -8.388 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: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -82.640726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.640726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.640726 (E_RNA) where: Base-Base interactions energy: -32.601 where: short stacking energy: -32.601 Base-Backbone interact. energy: -0.159 local terms energy: -49.881233 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -236.906940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.906940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.906940 (E_RNA) where: Base-Base interactions energy: -156.298 where: short stacking energy: -73.287 Base-Backbone interact. energy: -0.239 local terms energy: -80.369832 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -20.300 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -226.698315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.698315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.698315 (E_RNA) where: Base-Base interactions energy: -148.301 where: short stacking energy: -64.050 Base-Backbone interact. energy: -0.048 local terms energy: -78.348738 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -216.646740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.646740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.646740 (E_RNA) where: Base-Base interactions energy: -138.866 where: short stacking energy: -57.172 Base-Backbone interact. energy: -0.142 local terms energy: -77.638855 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -200.903597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.903597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.903597 (E_RNA) where: Base-Base interactions energy: -126.768 where: short stacking energy: -61.224 Base-Backbone interact. energy: -0.001 local terms energy: -74.135028 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -190.887337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.887337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.887337 (E_RNA) where: Base-Base interactions energy: -121.174 where: short stacking energy: -54.786 Base-Backbone interact. energy: -0.043 local terms energy: -69.670928 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -168.792938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.792938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.792938 (E_RNA) where: Base-Base interactions energy: -102.488 where: short stacking energy: -50.691 Base-Backbone interact. energy: -0.074 local terms energy: -66.231220 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -12.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -154.892507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.892507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.892507 (E_RNA) where: Base-Base interactions energy: -94.689 where: short stacking energy: -45.708 Base-Backbone interact. energy: -0.026 local terms energy: -60.177931 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -11.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -80.057933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.057933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.057933 (E_RNA) where: Base-Base interactions energy: -26.267 where: short stacking energy: -24.708 Base-Backbone interact. energy: -0.540 local terms energy: -53.251145 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: 0.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -93.626952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.626952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.626952 (E_RNA) where: Base-Base interactions energy: -40.953 where: short stacking energy: -34.421 Base-Backbone interact. energy: -0.015 local terms energy: -52.659400 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -9.374 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -77.165494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.165494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.165494 (E_RNA) where: Base-Base interactions energy: -27.765 where: short stacking energy: -24.703 Base-Backbone interact. energy: -0.050 local terms energy: -49.350302 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -12.217 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -236.384235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.384235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.384235 (E_RNA) where: Base-Base interactions energy: -148.887 where: short stacking energy: -75.210 Base-Backbone interact. energy: -0.003 local terms energy: -87.493900 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -232.470122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.470122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.470122 (E_RNA) where: Base-Base interactions energy: -150.846 where: short stacking energy: -67.651 Base-Backbone interact. energy: -0.155 local terms energy: -81.468663 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -198.432438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.432438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.432438 (E_RNA) where: Base-Base interactions energy: -125.955 where: short stacking energy: -70.024 Base-Backbone interact. energy: -0.025 local terms energy: -72.452186 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -12.911 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -218.476490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.476490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.476490 (E_RNA) where: Base-Base interactions energy: -144.397 where: short stacking energy: -67.882 Base-Backbone interact. energy: -0.107 local terms energy: -73.972186 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -182.129334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.129334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.129334 (E_RNA) where: Base-Base interactions energy: -110.747 where: short stacking energy: -59.394 Base-Backbone interact. energy: -0.319 local terms energy: -71.063171 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -170.451978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.451978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.451978 (E_RNA) where: Base-Base interactions energy: -107.897 where: short stacking energy: -46.465 Base-Backbone interact. energy: -0.609 local terms energy: -61.945726 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -144.058211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.058211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.058211 (E_RNA) where: Base-Base interactions energy: -85.041 where: short stacking energy: -43.302 Base-Backbone interact. energy: -0.868 local terms energy: -58.149256 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -9.325 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -111.335333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.335333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.335333 (E_RNA) where: Base-Base interactions energy: -49.591 where: short stacking energy: -41.583 Base-Backbone interact. energy: -0.008 local terms energy: -61.736588 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -79.930094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.930094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.930094 (E_RNA) where: Base-Base interactions energy: -26.110 where: short stacking energy: -20.919 Base-Backbone interact. energy: -0.394 local terms energy: -53.426237 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -82.974230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.974230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.974230 (E_RNA) where: Base-Base interactions energy: -24.920 where: short stacking energy: -18.403 Base-Backbone interact. energy: -0.188 local terms energy: -57.866337 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -237.950483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.950483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.950483 (E_RNA) where: Base-Base interactions energy: -150.685 where: short stacking energy: -66.973 Base-Backbone interact. energy: -0.101 local terms energy: -87.164452 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -221.422877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.422877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.422877 (E_RNA) where: Base-Base interactions energy: -141.241 where: short stacking energy: -69.010 Base-Backbone interact. energy: -0.099 local terms energy: -80.082427 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -206.584315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.584315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.584315 (E_RNA) where: Base-Base interactions energy: -133.596 where: short stacking energy: -57.863 Base-Backbone interact. energy: -0.026 local terms energy: -72.962330 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -12.620 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: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -208.046011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.046011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.046011 (E_RNA) where: Base-Base interactions energy: -134.779 where: short stacking energy: -59.795 Base-Backbone interact. energy: -0.498 local terms energy: -72.769150 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -189.553656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.553656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.553656 (E_RNA) where: Base-Base interactions energy: -116.849 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.043 local terms energy: -72.661738 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -193.909282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.909282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.909282 (E_RNA) where: Base-Base interactions energy: -124.402 where: short stacking energy: -53.531 Base-Backbone interact. energy: -0.804 local terms energy: -68.703236 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -6.932 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -152.343173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.343173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.343173 (E_RNA) where: Base-Base interactions energy: -92.415 where: short stacking energy: -41.704 Base-Backbone interact. energy: -0.140 local terms energy: -59.788922 where: bonds (distance) C4'-P energy: -10.257 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -89.176282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.176282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.176282 (E_RNA) where: Base-Base interactions energy: -28.463 where: short stacking energy: -28.463 Base-Backbone interact. energy: -0.875 local terms energy: -59.838048 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -91.592303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.592303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.592303 (E_RNA) where: Base-Base interactions energy: -34.615 where: short stacking energy: -27.206 Base-Backbone interact. energy: -0.361 local terms energy: -56.616783 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -79.099966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.099966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.099966 (E_RNA) where: Base-Base interactions energy: -30.479 where: short stacking energy: -14.305 Base-Backbone interact. energy: 1.052 local terms energy: -49.672768 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -11.769 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -234.992034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.992034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.992034 (E_RNA) where: Base-Base interactions energy: -145.349 where: short stacking energy: -78.379 Base-Backbone interact. energy: -0.013 local terms energy: -89.630112 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -24.190 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: 394 Temperature: 0.950000 Total energy: -235.849245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.849245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.849245 (E_RNA) where: Base-Base interactions energy: -151.439 where: short stacking energy: -69.280 Base-Backbone interact. energy: 0.356 local terms energy: -84.766787 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -23.421 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -212.947843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.947843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.947843 (E_RNA) where: Base-Base interactions energy: -140.540 where: short stacking energy: -67.115 Base-Backbone interact. energy: -0.068 local terms energy: -72.339977 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -202.524423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.524423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.524423 (E_RNA) where: Base-Base interactions energy: -128.779 where: short stacking energy: -58.941 Base-Backbone interact. energy: 0.251 local terms energy: -73.996314 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -192.214982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.214982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.214982 (E_RNA) where: Base-Base interactions energy: -118.060 where: short stacking energy: -67.984 Base-Backbone interact. energy: -0.023 local terms energy: -74.131711 where: bonds (distance) C4'-P energy: -10.013 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -159.124535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.124535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.124535 (E_RNA) where: Base-Base interactions energy: -99.672 where: short stacking energy: -57.967 Base-Backbone interact. energy: 1.086 local terms energy: -60.538168 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -14.000 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: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -170.418589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.418589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.418589 (E_RNA) where: Base-Base interactions energy: -102.592 where: short stacking energy: -45.343 Base-Backbone interact. energy: -0.135 local terms energy: -67.690700 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -10.540 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: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -108.218902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.218902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.218902 (E_RNA) where: Base-Base interactions energy: -46.518 where: short stacking energy: -46.518 Base-Backbone interact. energy: -0.010 local terms energy: -61.690772 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -10.002 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -7.156 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: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -78.803961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.803961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.803961 (E_RNA) where: Base-Base interactions energy: -27.701 where: short stacking energy: -21.964 Base-Backbone interact. energy: -0.051 local terms energy: -51.052055 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -7.711 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -75.420943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.420943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.420943 (E_RNA) where: Base-Base interactions energy: -23.940 where: short stacking energy: -18.114 Base-Backbone interact. energy: -0.188 local terms energy: -51.292821 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: 2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -240.151392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.151392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.151392 (E_RNA) where: Base-Base interactions energy: -152.919 where: short stacking energy: -75.379 Base-Backbone interact. energy: -0.082 local terms energy: -87.150795 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -226.120658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.120658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.120658 (E_RNA) where: Base-Base interactions energy: -149.541 where: short stacking energy: -58.120 Base-Backbone interact. energy: 0.186 local terms energy: -76.765250 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -222.003128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.003128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.003128 (E_RNA) where: Base-Base interactions energy: -145.312 where: short stacking energy: -72.796 Base-Backbone interact. energy: -0.004 local terms energy: -76.687356 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -198.771749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.771749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.771749 (E_RNA) where: Base-Base interactions energy: -123.057 where: short stacking energy: -63.195 Base-Backbone interact. energy: -0.070 local terms energy: -75.644324 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -170.270719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.270719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.270719 (E_RNA) where: Base-Base interactions energy: -103.043 where: short stacking energy: -40.700 Base-Backbone interact. energy: -0.085 local terms energy: -67.142532 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -11.335 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: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -155.564212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.564212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.564212 (E_RNA) where: Base-Base interactions energy: -102.433 where: short stacking energy: -42.432 Base-Backbone interact. energy: 0.218 local terms energy: -53.348645 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -7.457 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -154.536887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.536887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.536887 (E_RNA) where: Base-Base interactions energy: -92.607 where: short stacking energy: -42.851 Base-Backbone interact. energy: -0.014 local terms energy: -61.915233 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -10.777 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: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -82.795588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.795588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.795588 (E_RNA) where: Base-Base interactions energy: -18.404 where: short stacking energy: -17.165 Base-Backbone interact. energy: -0.511 local terms energy: -63.880433 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -84.162651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.162651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.162651 (E_RNA) where: Base-Base interactions energy: -23.020 where: short stacking energy: -22.260 Base-Backbone interact. energy: -0.218 local terms energy: -60.924465 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -79.451226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.451226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.451226 (E_RNA) where: Base-Base interactions energy: -27.962 where: short stacking energy: -22.951 Base-Backbone interact. energy: -1.230 local terms energy: -50.258942 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -238.640655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.640655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.640655 (E_RNA) where: Base-Base interactions energy: -150.691 where: short stacking energy: -73.139 Base-Backbone interact. energy: -0.301 local terms energy: -87.649600 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -238.441041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.441041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.441041 (E_RNA) where: Base-Base interactions energy: -155.540 where: short stacking energy: -75.468 Base-Backbone interact. energy: -0.059 local terms energy: -82.841924 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -230.103699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.103699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.103699 (E_RNA) where: Base-Base interactions energy: -148.837 where: short stacking energy: -71.571 Base-Backbone interact. energy: -0.008 local terms energy: -81.257977 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -23.751 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: 396 Temperature: 1.050000 Total energy: -215.250446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.250446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.250446 (E_RNA) where: Base-Base interactions energy: -139.407 where: short stacking energy: -64.807 Base-Backbone interact. energy: 0.953 local terms energy: -76.796410 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -177.045273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.045273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.045273 (E_RNA) where: Base-Base interactions energy: -113.599 where: short stacking energy: -50.129 Base-Backbone interact. energy: -0.165 local terms energy: -63.280529 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -190.129442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.129442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.129442 (E_RNA) where: Base-Base interactions energy: -133.986 where: short stacking energy: -65.432 Base-Backbone interact. energy: 1.623 local terms energy: -57.766425 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -145.946920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.946920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.946920 (E_RNA) where: Base-Base interactions energy: -86.949 where: short stacking energy: -37.919 Base-Backbone interact. energy: -1.123 local terms energy: -57.874485 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -85.939301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.939301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.939301 (E_RNA) where: Base-Base interactions energy: -35.878 where: short stacking energy: -17.815 Base-Backbone interact. energy: -0.134 local terms energy: -49.928028 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: 0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -106.784595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.784595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.784595 (E_RNA) where: Base-Base interactions energy: -51.829 where: short stacking energy: -33.437 Base-Backbone interact. energy: -0.100 local terms energy: -54.855579 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -82.702904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.702904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.702904 (E_RNA) where: Base-Base interactions energy: -39.687 where: short stacking energy: -30.818 Base-Backbone interact. energy: 0.146 local terms energy: -43.162394 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -9.538 flat angles P-C4'-P energy: 0.391 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -238.117323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.117323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.117323 (E_RNA) where: Base-Base interactions energy: -153.474 where: short stacking energy: -71.785 Base-Backbone interact. energy: -0.301 local terms energy: -84.341592 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -227.203311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.203311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.203311 (E_RNA) where: Base-Base interactions energy: -150.999 where: short stacking energy: -63.635 Base-Backbone interact. energy: -0.237 local terms energy: -75.967886 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -228.266723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.266723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.266723 (E_RNA) where: Base-Base interactions energy: -152.584 where: short stacking energy: -70.252 Base-Backbone interact. energy: -0.007 local terms energy: -75.675751 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -182.281760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.281760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.281760 (E_RNA) where: Base-Base interactions energy: -104.403 where: short stacking energy: -48.354 Base-Backbone interact. energy: -0.003 local terms energy: -77.875640 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -16.359 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: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -193.363822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.363822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.363822 (E_RNA) where: Base-Base interactions energy: -130.791 where: short stacking energy: -59.165 Base-Backbone interact. energy: -0.067 local terms energy: -62.505852 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -15.278 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: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -203.340110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.340110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.340110 (E_RNA) where: Base-Base interactions energy: -130.210 where: short stacking energy: -69.345 Base-Backbone interact. energy: -0.098 local terms energy: -73.032621 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -161.173570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.173570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.173570 (E_RNA) where: Base-Base interactions energy: -105.408 where: short stacking energy: -43.727 Base-Backbone interact. energy: 7.063 local terms energy: -62.828182 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -11.457 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: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -87.893290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.893290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.893290 (E_RNA) where: Base-Base interactions energy: -32.481 where: short stacking energy: -26.909 Base-Backbone interact. energy: -0.229 local terms energy: -55.183188 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -4.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -78.157984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.157984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.157984 (E_RNA) where: Base-Base interactions energy: -24.724 where: short stacking energy: -24.724 Base-Backbone interact. energy: 1.510 local terms energy: -54.943662 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -82.822328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.822328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.822328 (E_RNA) where: Base-Base interactions energy: -27.492 where: short stacking energy: -21.676 Base-Backbone interact. energy: 0.812 local terms energy: -56.141840 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -9.263 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -4.219 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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -237.386571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.386571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.386571 (E_RNA) where: Base-Base interactions energy: -154.554 where: short stacking energy: -67.769 Base-Backbone interact. energy: -0.076 local terms energy: -82.756070 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -221.096080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.096080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.096080 (E_RNA) where: Base-Base interactions energy: -144.071 where: short stacking energy: -59.507 Base-Backbone interact. energy: -0.088 local terms energy: -76.936433 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -219.585267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.585267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.585267 (E_RNA) where: Base-Base interactions energy: -138.912 where: short stacking energy: -67.121 Base-Backbone interact. energy: -0.035 local terms energy: -80.638039 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -186.293768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.293768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.293768 (E_RNA) where: Base-Base interactions energy: -112.066 where: short stacking energy: -57.421 Base-Backbone interact. energy: 0.746 local terms energy: -74.972792 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -10.195 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: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -203.081205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.081205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.081205 (E_RNA) where: Base-Base interactions energy: -128.797 where: short stacking energy: -51.225 Base-Backbone interact. energy: -0.186 local terms energy: -74.098091 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -192.775508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.775508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.775508 (E_RNA) where: Base-Base interactions energy: -128.767 where: short stacking energy: -52.985 Base-Backbone interact. energy: -0.618 local terms energy: -63.390446 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -10.939 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: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -166.902009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.902009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.902009 (E_RNA) where: Base-Base interactions energy: -107.237 where: short stacking energy: -44.290 Base-Backbone interact. energy: -0.009 local terms energy: -59.655545 where: bonds (distance) C4'-P energy: -9.931 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -90.589435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.589435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.589435 (E_RNA) where: Base-Base interactions energy: -36.380 where: short stacking energy: -28.407 Base-Backbone interact. energy: -0.167 local terms energy: -54.042527 where: bonds (distance) C4'-P energy: -7.593 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -84.504507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.504507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.504507 (E_RNA) where: Base-Base interactions energy: -32.833 where: short stacking energy: -32.684 Base-Backbone interact. energy: -0.120 local terms energy: -51.551713 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -5.936 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: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -82.311316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.311316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.311316 (E_RNA) where: Base-Base interactions energy: -37.098 where: short stacking energy: -35.817 Base-Backbone interact. energy: -0.216 local terms energy: -44.997168 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -12.832 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -235.142774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.142774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.142774 (E_RNA) where: Base-Base interactions energy: -153.241 where: short stacking energy: -71.990 Base-Backbone interact. energy: -0.006 local terms energy: -81.895511 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -231.331720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.331720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.331720 (E_RNA) where: Base-Base interactions energy: -139.130 where: short stacking energy: -68.642 Base-Backbone interact. energy: -0.006 local terms energy: -92.195302 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -214.262090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.262090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.262090 (E_RNA) where: Base-Base interactions energy: -141.227 where: short stacking energy: -63.457 Base-Backbone interact. energy: 2.206 local terms energy: -75.241025 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -201.694379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.694379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.694379 (E_RNA) where: Base-Base interactions energy: -126.230 where: short stacking energy: -50.152 Base-Backbone interact. energy: -0.108 local terms energy: -75.356181 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -18.624 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: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -178.066816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.066816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.066816 (E_RNA) where: Base-Base interactions energy: -106.118 where: short stacking energy: -53.355 Base-Backbone interact. energy: 0.317 local terms energy: -72.266136 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -188.038031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.038031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.038031 (E_RNA) where: Base-Base interactions energy: -121.064 where: short stacking energy: -55.112 Base-Backbone interact. energy: -0.012 local terms energy: -66.962597 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -163.604145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.604145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.604145 (E_RNA) where: Base-Base interactions energy: -110.496 where: short stacking energy: -44.862 Base-Backbone interact. energy: -0.069 local terms energy: -53.039777 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -2.881 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -97.512496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.512496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.512496 (E_RNA) where: Base-Base interactions energy: -37.989 where: short stacking energy: -26.497 Base-Backbone interact. energy: 0.583 local terms energy: -60.106443 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -82.409504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.409504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.409504 (E_RNA) where: Base-Base interactions energy: -39.033 where: short stacking energy: -19.605 Base-Backbone interact. energy: -0.198 local terms energy: -43.178339 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: 1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -92.568655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.568655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.568655 (E_RNA) where: Base-Base interactions energy: -35.864 where: short stacking energy: -25.525 Base-Backbone interact. energy: -0.220 local terms energy: -56.484833 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -234.025222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.025222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.025222 (E_RNA) where: Base-Base interactions energy: -148.985 where: short stacking energy: -76.885 Base-Backbone interact. energy: -0.418 local terms energy: -84.622003 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -229.772298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.772298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.772298 (E_RNA) where: Base-Base interactions energy: -149.793 where: short stacking energy: -71.692 Base-Backbone interact. energy: -0.002 local terms energy: -79.978067 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -214.608755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.608755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.608755 (E_RNA) where: Base-Base interactions energy: -135.862 where: short stacking energy: -66.272 Base-Backbone interact. energy: -0.006 local terms energy: -78.740627 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -207.582911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.582911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.582911 (E_RNA) where: Base-Base interactions energy: -140.024 where: short stacking energy: -70.965 Base-Backbone interact. energy: 1.523 local terms energy: -69.081529 where: bonds (distance) C4'-P energy: -5.298 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -180.239877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.239877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.239877 (E_RNA) where: Base-Base interactions energy: -108.015 where: short stacking energy: -48.186 Base-Backbone interact. energy: -0.443 local terms energy: -71.781762 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -8.170 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -166.808602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.808602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.808602 (E_RNA) where: Base-Base interactions energy: -102.381 where: short stacking energy: -43.239 Base-Backbone interact. energy: 0.677 local terms energy: -65.104254 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -180.254485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.254485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.254485 (E_RNA) where: Base-Base interactions energy: -118.440 where: short stacking energy: -52.481 Base-Backbone interact. energy: 0.489 local terms energy: -62.303737 where: bonds (distance) C4'-P energy: -6.224 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -101.321371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.321371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.321371 (E_RNA) where: Base-Base interactions energy: -47.807 where: short stacking energy: -32.238 Base-Backbone interact. energy: -0.059 local terms energy: -53.455998 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -88.275643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.275643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.275643 (E_RNA) where: Base-Base interactions energy: -33.551 where: short stacking energy: -23.926 Base-Backbone interact. energy: 0.123 local terms energy: -54.847661 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -156.886067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.886067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.886067 (E_RNA) where: Base-Base interactions energy: -91.615 where: short stacking energy: -43.641 Base-Backbone interact. energy: -0.005 local terms energy: -65.265426 where: bonds (distance) C4'-P energy: -7.765 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -243.097319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.097319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.097319 (E_RNA) where: Base-Base interactions energy: -158.277 where: short stacking energy: -77.505 Base-Backbone interact. energy: 0.402 local terms energy: -85.222366 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -230.622909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.622909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.622909 (E_RNA) where: Base-Base interactions energy: -148.067 where: short stacking energy: -68.625 Base-Backbone interact. energy: -0.050 local terms energy: -82.506076 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -218.882597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.882597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.882597 (E_RNA) where: Base-Base interactions energy: -142.701 where: short stacking energy: -71.590 Base-Backbone interact. energy: 0.006 local terms energy: -76.187459 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -215.547067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.547067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.547067 (E_RNA) where: Base-Base interactions energy: -140.387 where: short stacking energy: -63.433 Base-Backbone interact. energy: -0.145 local terms energy: -75.015281 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -184.833882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.833882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.833882 (E_RNA) where: Base-Base interactions energy: -115.222 where: short stacking energy: -52.936 Base-Backbone interact. energy: 1.162 local terms energy: -70.773612 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -149.795956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.795956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.795956 (E_RNA) where: Base-Base interactions energy: -93.424 where: short stacking energy: -46.636 Base-Backbone interact. energy: 0.076 local terms energy: -56.448749 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -6.555 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: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -155.722220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.722220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.722220 (E_RNA) where: Base-Base interactions energy: -96.944 where: short stacking energy: -45.644 Base-Backbone interact. energy: -0.229 local terms energy: -58.549780 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -87.175612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.175612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.175612 (E_RNA) where: Base-Base interactions energy: -31.921 where: short stacking energy: -31.921 Base-Backbone interact. energy: -0.106 local terms energy: -55.148590 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -79.222123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.222123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.222123 (E_RNA) where: Base-Base interactions energy: -33.226 where: short stacking energy: -21.883 Base-Backbone interact. energy: -0.425 local terms energy: -45.571520 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: 4.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -144.434757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.434757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.434757 (E_RNA) where: Base-Base interactions energy: -91.597 where: short stacking energy: -41.323 Base-Backbone interact. energy: -0.058 local terms energy: -52.780417 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -10.698 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -241.225940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.225940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.225940 (E_RNA) where: Base-Base interactions energy: -150.479 where: short stacking energy: -80.311 Base-Backbone interact. energy: -0.717 local terms energy: -90.030323 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -227.341886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.341886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.341886 (E_RNA) where: Base-Base interactions energy: -149.517 where: short stacking energy: -75.377 Base-Backbone interact. energy: -0.039 local terms energy: -77.785550 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -225.753429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.753429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.753429 (E_RNA) where: Base-Base interactions energy: -141.363 where: short stacking energy: -68.484 Base-Backbone interact. energy: -0.058 local terms energy: -84.332302 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -216.921530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.921530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.921530 (E_RNA) where: Base-Base interactions energy: -136.119 where: short stacking energy: -65.595 Base-Backbone interact. energy: -0.003 local terms energy: -80.799665 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -197.025866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.025866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.025866 (E_RNA) where: Base-Base interactions energy: -112.798 where: short stacking energy: -56.772 Base-Backbone interact. energy: -0.439 local terms energy: -83.788908 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -169.268102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.268102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.268102 (E_RNA) where: Base-Base interactions energy: -106.727 where: short stacking energy: -53.308 Base-Backbone interact. energy: -0.229 local terms energy: -62.312538 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -10.890 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: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -155.073705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.073705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.073705 (E_RNA) where: Base-Base interactions energy: -91.935 where: short stacking energy: -39.111 Base-Backbone interact. energy: -0.079 local terms energy: -63.059827 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -8.546 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -82.856027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.856027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.856027 (E_RNA) where: Base-Base interactions energy: -24.853 where: short stacking energy: -20.393 Base-Backbone interact. energy: -0.230 local terms energy: -57.773368 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -2.975 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: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -175.373893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.373893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.373893 (E_RNA) where: Base-Base interactions energy: -101.941 where: short stacking energy: -50.096 Base-Backbone interact. energy: 0.380 local terms energy: -73.813164 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -14.632 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: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -79.747832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.747832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.747832 (E_RNA) where: Base-Base interactions energy: -37.393 where: short stacking energy: -21.353 Base-Backbone interact. energy: 0.165 local terms energy: -42.520197 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -7.127 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: 1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -242.369254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.369254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.369254 (E_RNA) where: Base-Base interactions energy: -151.139 where: short stacking energy: -71.416 Base-Backbone interact. energy: -0.137 local terms energy: -91.093230 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -227.019673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.019673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.019673 (E_RNA) where: Base-Base interactions energy: -142.340 where: short stacking energy: -67.481 Base-Backbone interact. energy: -0.183 local terms energy: -84.497089 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -218.568916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.568916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.568916 (E_RNA) where: Base-Base interactions energy: -143.807 where: short stacking energy: -67.526 Base-Backbone interact. energy: -0.707 local terms energy: -74.055604 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -206.857565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.857565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.857565 (E_RNA) where: Base-Base interactions energy: -125.313 where: short stacking energy: -63.309 Base-Backbone interact. energy: -0.026 local terms energy: -81.518488 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -186.778598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.778598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.778598 (E_RNA) where: Base-Base interactions energy: -117.441 where: short stacking energy: -52.836 Base-Backbone interact. energy: 0.106 local terms energy: -69.443659 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -174.821145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.821145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.821145 (E_RNA) where: Base-Base interactions energy: -107.871 where: short stacking energy: -60.506 Base-Backbone interact. energy: -0.230 local terms energy: -66.720252 where: bonds (distance) C4'-P energy: -10.034 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -13.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -169.031768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.031768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.031768 (E_RNA) where: Base-Base interactions energy: -103.984 where: short stacking energy: -43.075 Base-Backbone interact. energy: -0.992 local terms energy: -64.055943 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -7.967 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -157.049804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.049804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.049804 (E_RNA) where: Base-Base interactions energy: -88.021 where: short stacking energy: -38.241 Base-Backbone interact. energy: -0.178 local terms energy: -68.850221 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -11.643 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: 403 Temperature: 1.300000 Total energy: -87.986490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.986490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.986490 (E_RNA) where: Base-Base interactions energy: -31.511 where: short stacking energy: -24.415 Base-Backbone interact. energy: -0.277 local terms energy: -56.198396 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -7.288 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: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -79.746147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.746147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.746147 (E_RNA) where: Base-Base interactions energy: -23.239 where: short stacking energy: -19.783 Base-Backbone interact. energy: -0.133 local terms energy: -56.373503 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -236.597750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.597750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.597750 (E_RNA) where: Base-Base interactions energy: -154.405 where: short stacking energy: -63.350 Base-Backbone interact. energy: -0.186 local terms energy: -82.006967 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -217.710937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.710937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.710937 (E_RNA) where: Base-Base interactions energy: -135.049 where: short stacking energy: -58.965 Base-Backbone interact. energy: -0.095 local terms energy: -82.566450 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -17.554 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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -216.379603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.379603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.379603 (E_RNA) where: Base-Base interactions energy: -135.586 where: short stacking energy: -68.937 Base-Backbone interact. energy: -0.690 local terms energy: -80.102959 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -209.927692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.927692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.927692 (E_RNA) where: Base-Base interactions energy: -135.125 where: short stacking energy: -59.778 Base-Backbone interact. energy: -0.159 local terms energy: -74.644139 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -170.099999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.099999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.099999 (E_RNA) where: Base-Base interactions energy: -102.006 where: short stacking energy: -59.164 Base-Backbone interact. energy: -0.019 local terms energy: -68.075250 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -12.729 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: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -180.040791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.040791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.040791 (E_RNA) where: Base-Base interactions energy: -116.889 where: short stacking energy: -53.907 Base-Backbone interact. energy: -0.064 local terms energy: -63.087981 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -155.862892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.862892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.862892 (E_RNA) where: Base-Base interactions energy: -88.690 where: short stacking energy: -50.102 Base-Backbone interact. energy: -0.979 local terms energy: -66.194317 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -146.880007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.880007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.880007 (E_RNA) where: Base-Base interactions energy: -97.922 where: short stacking energy: -37.869 Base-Backbone interact. energy: -0.087 local terms energy: -48.871056 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -11.291 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -93.021813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.021813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.021813 (E_RNA) where: Base-Base interactions energy: -33.280 where: short stacking energy: -32.746 Base-Backbone interact. energy: -0.150 local terms energy: -59.591577 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -86.265401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.265401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.265401 (E_RNA) where: Base-Base interactions energy: -33.788 where: short stacking energy: -28.726 Base-Backbone interact. energy: 0.122 local terms energy: -52.599235 where: bonds (distance) C4'-P energy: -10.959 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -234.195424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.195424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.195424 (E_RNA) where: Base-Base interactions energy: -156.416 where: short stacking energy: -76.306 Base-Backbone interact. energy: -0.901 local terms energy: -76.878988 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -11.104 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -222.024481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.024481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.024481 (E_RNA) where: Base-Base interactions energy: -150.225 where: short stacking energy: -70.830 Base-Backbone interact. energy: -0.219 local terms energy: -71.580268 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -212.814409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.814409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.814409 (E_RNA) where: Base-Base interactions energy: -135.938 where: short stacking energy: -56.559 Base-Backbone interact. energy: -0.423 local terms energy: -76.453717 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -8.085 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -214.358802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.358802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.358802 (E_RNA) where: Base-Base interactions energy: -133.768 where: short stacking energy: -67.203 Base-Backbone interact. energy: -0.031 local terms energy: -80.559814 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -156.587700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.587700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.587700 (E_RNA) where: Base-Base interactions energy: -104.049 where: short stacking energy: -49.804 Base-Backbone interact. energy: 0.130 local terms energy: -52.668884 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -11.005 flat angles P-C4'-P energy: -1.876 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -160.307614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.307614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.307614 (E_RNA) where: Base-Base interactions energy: -100.799 where: short stacking energy: -48.730 Base-Backbone interact. energy: -0.207 local terms energy: -59.301827 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -9.148 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -173.672010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.672010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.672010 (E_RNA) where: Base-Base interactions energy: -104.639 where: short stacking energy: -43.638 Base-Backbone interact. energy: 0.407 local terms energy: -69.439027 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -17.569 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: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -144.643895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.643895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.643895 (E_RNA) where: Base-Base interactions energy: -87.324 where: short stacking energy: -44.509 Base-Backbone interact. energy: 0.578 local terms energy: -57.898007 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -107.998648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.998648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.998648 (E_RNA) where: Base-Base interactions energy: -57.913 where: short stacking energy: -33.376 Base-Backbone interact. energy: -0.233 local terms energy: -49.852718 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -8.335 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -83.860363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.860363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.860363 (E_RNA) where: Base-Base interactions energy: -32.871 where: short stacking energy: -27.230 Base-Backbone interact. energy: -0.102 local terms energy: -50.886798 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -5.826 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: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -226.804234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.804234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.804234 (E_RNA) where: Base-Base interactions energy: -144.249 where: short stacking energy: -72.112 Base-Backbone interact. energy: -0.011 local terms energy: -82.543613 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -220.795858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.795858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.795858 (E_RNA) where: Base-Base interactions energy: -139.826 where: short stacking energy: -59.438 Base-Backbone interact. energy: -0.255 local terms energy: -80.714750 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -17.747 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -215.070268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.070268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.070268 (E_RNA) where: Base-Base interactions energy: -138.427 where: short stacking energy: -61.755 Base-Backbone interact. energy: -0.017 local terms energy: -76.625942 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -17.387 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -204.644071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.644071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.644071 (E_RNA) where: Base-Base interactions energy: -125.295 where: short stacking energy: -60.759 Base-Backbone interact. energy: -0.135 local terms energy: -79.214121 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -12.176 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: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -163.776761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.776761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.776761 (E_RNA) where: Base-Base interactions energy: -97.281 where: short stacking energy: -40.621 Base-Backbone interact. energy: 0.187 local terms energy: -66.682818 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -10.349 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: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -152.449177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.449177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.449177 (E_RNA) where: Base-Base interactions energy: -100.930 where: short stacking energy: -48.221 Base-Backbone interact. energy: -0.855 local terms energy: -50.664414 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -2.386 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -157.846418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.846418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.846418 (E_RNA) where: Base-Base interactions energy: -96.514 where: short stacking energy: -44.787 Base-Backbone interact. energy: -0.003 local terms energy: -61.329550 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -141.068598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.068598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.068598 (E_RNA) where: Base-Base interactions energy: -84.943 where: short stacking energy: -38.539 Base-Backbone interact. energy: -0.589 local terms energy: -55.536948 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -0.448 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -77.493118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.493118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.493118 (E_RNA) where: Base-Base interactions energy: -20.301 where: short stacking energy: -20.301 Base-Backbone interact. energy: -0.146 local terms energy: -57.046003 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -83.686010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.686010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.686010 (E_RNA) where: Base-Base interactions energy: -26.721 where: short stacking energy: -23.147 Base-Backbone interact. energy: 0.377 local terms energy: -57.342420 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -11.381 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -3.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -239.087504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.087504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.087504 (E_RNA) where: Base-Base interactions energy: -155.154 where: short stacking energy: -72.105 Base-Backbone interact. energy: -0.011 local terms energy: -83.922396 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -217.627842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.627842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.627842 (E_RNA) where: Base-Base interactions energy: -141.462 where: short stacking energy: -68.275 Base-Backbone interact. energy: -0.126 local terms energy: -76.039644 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -20.317 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: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -205.932098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.932098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.932098 (E_RNA) where: Base-Base interactions energy: -127.444 where: short stacking energy: -54.185 Base-Backbone interact. energy: -0.289 local terms energy: -78.199480 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -16.681 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: 407 Temperature: 1.050000 Total energy: -208.286906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.286906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.286906 (E_RNA) where: Base-Base interactions energy: -139.933 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.093 local terms energy: -68.260918 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -14.075 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: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -194.971540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.971540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.971540 (E_RNA) where: Base-Base interactions energy: -118.502 where: short stacking energy: -55.787 Base-Backbone interact. energy: -0.687 local terms energy: -75.783236 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -147.452548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.452548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.452548 (E_RNA) where: Base-Base interactions energy: -90.687 where: short stacking energy: -48.573 Base-Backbone interact. energy: 0.048 local terms energy: -56.813687 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -8.692 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: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -154.908114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.908114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.908114 (E_RNA) where: Base-Base interactions energy: -101.157 where: short stacking energy: -47.225 Base-Backbone interact. energy: -0.125 local terms energy: -53.625877 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -11.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -143.926544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.926544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.926544 (E_RNA) where: Base-Base interactions energy: -92.074 where: short stacking energy: -45.564 Base-Backbone interact. energy: -0.095 local terms energy: -51.757449 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -1.326 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -89.207261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.207261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.207261 (E_RNA) where: Base-Base interactions energy: -44.900 where: short stacking energy: -37.976 Base-Backbone interact. energy: 1.674 local terms energy: -45.980931 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -10.975 flat angles C4'-P-C4' energy: -9.102 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -82.798509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.798509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.798509 (E_RNA) where: Base-Base interactions energy: -27.360 where: short stacking energy: -27.360 Base-Backbone interact. energy: -0.035 local terms energy: -55.403343 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: 0.743 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: 408 Temperature: 0.900000 Total energy: -241.780225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.780225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.780225 (E_RNA) where: Base-Base interactions energy: -154.397 where: short stacking energy: -78.209 Base-Backbone interact. energy: -0.332 local terms energy: -87.050603 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -21.147 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: 408 Temperature: 0.950000 Total energy: -212.686034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.686034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.686034 (E_RNA) where: Base-Base interactions energy: -137.987 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.491 local terms energy: -74.208022 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -17.131 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: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -213.506606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.506606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.506606 (E_RNA) where: Base-Base interactions energy: -133.534 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.602 local terms energy: -79.369961 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -11.615 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -207.890010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.890010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.890010 (E_RNA) where: Base-Base interactions energy: -133.790 where: short stacking energy: -57.290 Base-Backbone interact. energy: 1.893 local terms energy: -75.993186 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -183.854777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.854777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.854777 (E_RNA) where: Base-Base interactions energy: -117.372 where: short stacking energy: -48.451 Base-Backbone interact. energy: 0.277 local terms energy: -66.760054 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -175.446411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.446411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.446411 (E_RNA) where: Base-Base interactions energy: -109.910 where: short stacking energy: -48.451 Base-Backbone interact. energy: 0.994 local terms energy: -66.530945 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -12.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -168.054654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.054654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.054654 (E_RNA) where: Base-Base interactions energy: -105.901 where: short stacking energy: -56.214 Base-Backbone interact. energy: -0.036 local terms energy: -62.117238 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -10.220 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -14.721 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: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -160.969555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.969555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.969555 (E_RNA) where: Base-Base interactions energy: -94.584 where: short stacking energy: -43.228 Base-Backbone interact. energy: 0.516 local terms energy: -66.901441 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -14.521 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: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -81.832751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.832751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.832751 (E_RNA) where: Base-Base interactions energy: -35.280 where: short stacking energy: -33.834 Base-Backbone interact. energy: -0.061 local terms energy: -46.491528 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -1.208 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: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -79.624569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.624569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.624569 (E_RNA) where: Base-Base interactions energy: -28.308 where: short stacking energy: -18.271 Base-Backbone interact. energy: -0.262 local terms energy: -51.054904 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -237.689868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.689868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.689868 (E_RNA) where: Base-Base interactions energy: -155.832 where: short stacking energy: -82.459 Base-Backbone interact. energy: -0.031 local terms energy: -81.826511 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -226.112064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.112064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.112064 (E_RNA) where: Base-Base interactions energy: -142.700 where: short stacking energy: -70.657 Base-Backbone interact. energy: -0.006 local terms energy: -83.406128 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -217.795475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.795475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.795475 (E_RNA) where: Base-Base interactions energy: -134.635 where: short stacking energy: -63.725 Base-Backbone interact. energy: -0.023 local terms energy: -83.136884 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -198.576994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.576994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.576994 (E_RNA) where: Base-Base interactions energy: -124.654 where: short stacking energy: -62.046 Base-Backbone interact. energy: -0.784 local terms energy: -73.139220 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -204.322867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.322867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.322867 (E_RNA) where: Base-Base interactions energy: -134.064 where: short stacking energy: -58.474 Base-Backbone interact. energy: -0.095 local terms energy: -70.163510 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -179.834329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.834329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.834329 (E_RNA) where: Base-Base interactions energy: -109.255 where: short stacking energy: -56.077 Base-Backbone interact. energy: -0.123 local terms energy: -70.457176 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -10.251 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: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -158.682229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.682229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.682229 (E_RNA) where: Base-Base interactions energy: -95.425 where: short stacking energy: -46.706 Base-Backbone interact. energy: -0.079 local terms energy: -63.177953 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -10.258 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: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -155.744375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.744375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.744375 (E_RNA) where: Base-Base interactions energy: -96.326 where: short stacking energy: -43.747 Base-Backbone interact. energy: -0.537 local terms energy: -58.881811 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -10.727 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -7.822 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -81.363774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.363774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.363774 (E_RNA) where: Base-Base interactions energy: -31.643 where: short stacking energy: -31.047 Base-Backbone interact. energy: -0.069 local terms energy: -49.651490 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: 0.299 tors. eta vs tors. theta energy: -5.272 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: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -89.443045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.443045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.443045 (E_RNA) where: Base-Base interactions energy: -31.081 where: short stacking energy: -30.043 Base-Backbone interact. energy: -0.030 local terms energy: -58.332110 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: -8.387 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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -231.720080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.720080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.720080 (E_RNA) where: Base-Base interactions energy: -152.956 where: short stacking energy: -70.629 Base-Backbone interact. energy: -0.001 local terms energy: -78.763557 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -20.191 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: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -239.811950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.811950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.811950 (E_RNA) where: Base-Base interactions energy: -155.505 where: short stacking energy: -73.279 Base-Backbone interact. energy: -0.132 local terms energy: -84.174770 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -208.002854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.002854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.002854 (E_RNA) where: Base-Base interactions energy: -127.342 where: short stacking energy: -61.307 Base-Backbone interact. energy: -0.101 local terms energy: -80.559454 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -12.390 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: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -187.007803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.007803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.007803 (E_RNA) where: Base-Base interactions energy: -118.746 where: short stacking energy: -60.007 Base-Backbone interact. energy: 1.183 local terms energy: -69.444790 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -184.127056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.127056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.127056 (E_RNA) where: Base-Base interactions energy: -112.460 where: short stacking energy: -50.799 Base-Backbone interact. energy: -0.141 local terms energy: -71.526544 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -211.135450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.135450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.135450 (E_RNA) where: Base-Base interactions energy: -140.918 where: short stacking energy: -56.253 Base-Backbone interact. energy: -0.163 local terms energy: -70.053995 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -180.562165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.562165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.562165 (E_RNA) where: Base-Base interactions energy: -107.048 where: short stacking energy: -55.345 Base-Backbone interact. energy: -0.003 local terms energy: -73.511135 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -13.876 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -161.634471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.634471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.634471 (E_RNA) where: Base-Base interactions energy: -93.645 where: short stacking energy: -47.975 Base-Backbone interact. energy: 1.584 local terms energy: -69.573014 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -11.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -79.438691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.438691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.438691 (E_RNA) where: Base-Base interactions energy: -26.782 where: short stacking energy: -26.782 Base-Backbone interact. energy: 0.045 local terms energy: -52.702186 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -3.855 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: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -74.427017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.427017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.427017 (E_RNA) where: Base-Base interactions energy: -23.532 where: short stacking energy: -17.193 Base-Backbone interact. energy: -0.123 local terms energy: -50.771312 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -233.771143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.771143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.771143 (E_RNA) where: Base-Base interactions energy: -147.344 where: short stacking energy: -75.104 Base-Backbone interact. energy: -0.006 local terms energy: -86.421362 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -22.127 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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -230.845242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.845242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.845242 (E_RNA) where: Base-Base interactions energy: -147.357 where: short stacking energy: -72.448 Base-Backbone interact. energy: 0.442 local terms energy: -83.930087 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -219.505252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.505252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.505252 (E_RNA) where: Base-Base interactions energy: -136.867 where: short stacking energy: -63.985 Base-Backbone interact. energy: -0.206 local terms energy: -82.432966 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -13.890 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: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -190.513731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.513731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.513731 (E_RNA) where: Base-Base interactions energy: -124.525 where: short stacking energy: -40.923 Base-Backbone interact. energy: -0.152 local terms energy: -65.837342 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -178.678168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.678168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.678168 (E_RNA) where: Base-Base interactions energy: -110.204 where: short stacking energy: -46.609 Base-Backbone interact. energy: 0.211 local terms energy: -68.684503 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -209.543909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.543909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.543909 (E_RNA) where: Base-Base interactions energy: -135.061 where: short stacking energy: -65.445 Base-Backbone interact. energy: -0.001 local terms energy: -74.481471 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -163.701444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.701444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.701444 (E_RNA) where: Base-Base interactions energy: -100.920 where: short stacking energy: -49.698 Base-Backbone interact. energy: -0.012 local terms energy: -62.769235 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -8.199 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -85.374031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.374031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.374031 (E_RNA) where: Base-Base interactions energy: -32.631 where: short stacking energy: -18.920 Base-Backbone interact. energy: -1.250 local terms energy: -51.493163 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -9.226 flat angles P-C4'-P energy: -14.628 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: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -129.809241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.809241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.809241 (E_RNA) where: Base-Base interactions energy: -74.660 where: short stacking energy: -34.142 Base-Backbone interact. energy: -0.422 local terms energy: -54.727095 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -9.796 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: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -84.636132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.636132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.636132 (E_RNA) where: Base-Base interactions energy: -42.438 where: short stacking energy: -23.643 Base-Backbone interact. energy: -0.098 local terms energy: -42.100060 where: bonds (distance) C4'-P energy: -7.349 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -230.239330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.239330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.239330 (E_RNA) where: Base-Base interactions energy: -145.404 where: short stacking energy: -73.133 Base-Backbone interact. energy: -0.006 local terms energy: -84.829135 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -229.863828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.863828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.863828 (E_RNA) where: Base-Base interactions energy: -145.193 where: short stacking energy: -65.794 Base-Backbone interact. energy: -0.041 local terms energy: -84.630519 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -195.516444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.516444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.516444 (E_RNA) where: Base-Base interactions energy: -109.215 where: short stacking energy: -61.709 Base-Backbone interact. energy: -0.881 local terms energy: -85.420418 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -210.507471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.507471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.507471 (E_RNA) where: Base-Base interactions energy: -138.839 where: short stacking energy: -59.957 Base-Backbone interact. energy: -0.161 local terms energy: -71.507711 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -13.161 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: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -203.938015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.938015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.938015 (E_RNA) where: Base-Base interactions energy: -126.274 where: short stacking energy: -57.805 Base-Backbone interact. energy: -0.026 local terms energy: -77.638725 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -11.738 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: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -188.945975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.945975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.945975 (E_RNA) where: Base-Base interactions energy: -114.448 where: short stacking energy: -63.624 Base-Backbone interact. energy: -0.002 local terms energy: -74.495647 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -9.057 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: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -154.263896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.263896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.263896 (E_RNA) where: Base-Base interactions energy: -89.507 where: short stacking energy: -44.257 Base-Backbone interact. energy: 0.661 local terms energy: -65.418035 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -7.465 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -90.737450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.737450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.737450 (E_RNA) where: Base-Base interactions energy: -37.527 where: short stacking energy: -25.698 Base-Backbone interact. energy: -0.402 local terms energy: -52.808842 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: 1.708 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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -87.769261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.769261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.769261 (E_RNA) where: Base-Base interactions energy: -38.478 where: short stacking energy: -23.278 Base-Backbone interact. energy: -0.726 local terms energy: -48.565413 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -10.736 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -142.321091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.321091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.321091 (E_RNA) where: Base-Base interactions energy: -80.095 where: short stacking energy: -36.858 Base-Backbone interact. energy: -0.539 local terms energy: -61.687128 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -233.594826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.594826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.594826 (E_RNA) where: Base-Base interactions energy: -148.745 where: short stacking energy: -73.821 Base-Backbone interact. energy: -0.125 local terms energy: -84.724404 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -229.876511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.876511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.876511 (E_RNA) where: Base-Base interactions energy: -147.413 where: short stacking energy: -76.281 Base-Backbone interact. energy: -0.006 local terms energy: -82.457891 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -25.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -223.320572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.320572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.320572 (E_RNA) where: Base-Base interactions energy: -142.542 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.346 local terms energy: -80.432390 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -19.522 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: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -203.855254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.855254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.855254 (E_RNA) where: Base-Base interactions energy: -135.404 where: short stacking energy: -61.762 Base-Backbone interact. energy: 0.358 local terms energy: -68.809321 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -2.565 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -195.318538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.318538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.318538 (E_RNA) where: Base-Base interactions energy: -121.066 where: short stacking energy: -53.839 Base-Backbone interact. energy: -0.210 local terms energy: -74.043061 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -18.096 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: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -177.198593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.198593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.198593 (E_RNA) where: Base-Base interactions energy: -110.583 where: short stacking energy: -54.067 Base-Backbone interact. energy: -0.265 local terms energy: -66.350285 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -159.004551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.004551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.004551 (E_RNA) where: Base-Base interactions energy: -100.045 where: short stacking energy: -42.431 Base-Backbone interact. energy: -0.396 local terms energy: -58.563450 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -9.469 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -14.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -86.858780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.858780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.858780 (E_RNA) where: Base-Base interactions energy: -41.146 where: short stacking energy: -27.273 Base-Backbone interact. energy: 2.070 local terms energy: -47.782508 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -86.019823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.019823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.019823 (E_RNA) where: Base-Base interactions energy: -28.132 where: short stacking energy: -28.132 Base-Backbone interact. energy: -0.122 local terms energy: -57.765457 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -116.895606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.895606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.895606 (E_RNA) where: Base-Base interactions energy: -60.983 where: short stacking energy: -27.687 Base-Backbone interact. energy: 1.827 local terms energy: -57.739534 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -9.660 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -233.526694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.526694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.526694 (E_RNA) where: Base-Base interactions energy: -144.689 where: short stacking energy: -77.839 Base-Backbone interact. energy: -0.015 local terms energy: -88.821897 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -232.587836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.587836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.587836 (E_RNA) where: Base-Base interactions energy: -150.291 where: short stacking energy: -74.418 Base-Backbone interact. energy: -0.019 local terms energy: -82.277403 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -224.046800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.046800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.046800 (E_RNA) where: Base-Base interactions energy: -141.849 where: short stacking energy: -71.624 Base-Backbone interact. energy: -0.004 local terms energy: -82.193642 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -13.443 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: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -208.806146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.806146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.806146 (E_RNA) where: Base-Base interactions energy: -134.838 where: short stacking energy: -71.514 Base-Backbone interact. energy: -0.045 local terms energy: -73.922846 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -11.474 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -22.335 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: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -188.529288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.529288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.529288 (E_RNA) where: Base-Base interactions energy: -111.250 where: short stacking energy: -53.865 Base-Backbone interact. energy: -0.076 local terms energy: -77.203418 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -187.493984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.493984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.493984 (E_RNA) where: Base-Base interactions energy: -114.438 where: short stacking energy: -50.504 Base-Backbone interact. energy: -0.145 local terms energy: -72.910510 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -167.765530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.765530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.765530 (E_RNA) where: Base-Base interactions energy: -95.016 where: short stacking energy: -44.232 Base-Backbone interact. energy: -0.034 local terms energy: -72.716245 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -6.887 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: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -84.804323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.804323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.804323 (E_RNA) where: Base-Base interactions energy: -29.100 where: short stacking energy: -23.348 Base-Backbone interact. energy: -0.062 local terms energy: -55.642694 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -81.008492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.008492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.008492 (E_RNA) where: Base-Base interactions energy: -27.472 where: short stacking energy: -26.519 Base-Backbone interact. energy: -0.059 local terms energy: -53.476862 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -4.375 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: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -90.854617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.854617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.854617 (E_RNA) where: Base-Base interactions energy: -30.998 where: short stacking energy: -29.554 Base-Backbone interact. energy: 0.206 local terms energy: -60.062584 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -2.421 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -219.120095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.120095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.120095 (E_RNA) where: Base-Base interactions energy: -135.098 where: short stacking energy: -75.312 Base-Backbone interact. energy: -0.024 local terms energy: -83.998533 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -248.483114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.483114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.483114 (E_RNA) where: Base-Base interactions energy: -165.702 where: short stacking energy: -71.604 Base-Backbone interact. energy: -0.106 local terms energy: -82.675326 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -205.117219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.117219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.117219 (E_RNA) where: Base-Base interactions energy: -129.556 where: short stacking energy: -64.129 Base-Backbone interact. energy: -0.038 local terms energy: -75.522905 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -205.349413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.349413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.349413 (E_RNA) where: Base-Base interactions energy: -137.210 where: short stacking energy: -59.671 Base-Backbone interact. energy: -0.074 local terms energy: -68.065502 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -192.556377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.556377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.556377 (E_RNA) where: Base-Base interactions energy: -113.131 where: short stacking energy: -50.913 Base-Backbone interact. energy: -0.447 local terms energy: -78.978605 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -191.542986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.542986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.542986 (E_RNA) where: Base-Base interactions energy: -125.985 where: short stacking energy: -63.436 Base-Backbone interact. energy: -0.016 local terms energy: -65.542694 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -10.415 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -6.227 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: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -144.158049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.158049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.158049 (E_RNA) where: Base-Base interactions energy: -91.265 where: short stacking energy: -41.443 Base-Backbone interact. energy: -0.896 local terms energy: -51.996596 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -105.729608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.729608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.729608 (E_RNA) where: Base-Base interactions energy: -41.795 where: short stacking energy: -41.795 Base-Backbone interact. energy: -0.007 local terms energy: -63.927665 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -82.915543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.915543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.915543 (E_RNA) where: Base-Base interactions energy: -43.845 where: short stacking energy: -27.074 Base-Backbone interact. energy: -0.302 local terms energy: -38.768904 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -10.874 flat angles C4'-P-C4' energy: -8.558 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: 5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -82.256826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.256826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.256826 (E_RNA) where: Base-Base interactions energy: -35.199 where: short stacking energy: -25.273 Base-Backbone interact. energy: -0.139 local terms energy: -46.918950 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: 2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -232.536691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.536691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.536691 (E_RNA) where: Base-Base interactions energy: -148.570 where: short stacking energy: -71.702 Base-Backbone interact. energy: -0.035 local terms energy: -83.932277 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -212.849506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.849506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.849506 (E_RNA) where: Base-Base interactions energy: -131.616 where: short stacking energy: -57.352 Base-Backbone interact. energy: 0.269 local terms energy: -81.502166 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -221.095609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.095609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.095609 (E_RNA) where: Base-Base interactions energy: -145.780 where: short stacking energy: -65.306 Base-Backbone interact. energy: -0.129 local terms energy: -75.186956 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -16.226 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -206.789536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.789536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.789536 (E_RNA) where: Base-Base interactions energy: -132.708 where: short stacking energy: -49.223 Base-Backbone interact. energy: 0.636 local terms energy: -74.717801 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -11.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -186.129860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.129860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.129860 (E_RNA) where: Base-Base interactions energy: -123.072 where: short stacking energy: -46.539 Base-Backbone interact. energy: -0.435 local terms energy: -62.623208 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -171.903515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.903515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.903515 (E_RNA) where: Base-Base interactions energy: -105.418 where: short stacking energy: -48.256 Base-Backbone interact. energy: -0.011 local terms energy: -66.475001 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -10.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -153.622025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.622025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.622025 (E_RNA) where: Base-Base interactions energy: -82.754 where: short stacking energy: -44.549 Base-Backbone interact. energy: -1.106 local terms energy: -69.761706 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -104.454656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.454656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.454656 (E_RNA) where: Base-Base interactions energy: -48.966 where: short stacking energy: -32.867 Base-Backbone interact. energy: -0.151 local terms energy: -55.338194 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -83.166404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.166404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.166404 (E_RNA) where: Base-Base interactions energy: -28.417 where: short stacking energy: -26.216 Base-Backbone interact. energy: -0.062 local terms energy: -54.687198 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -76.460799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.460799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.460799 (E_RNA) where: Base-Base interactions energy: -23.652 where: short stacking energy: -23.652 Base-Backbone interact. energy: -0.155 local terms energy: -52.653883 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -233.340601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.340601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.340601 (E_RNA) where: Base-Base interactions energy: -149.098 where: short stacking energy: -68.683 Base-Backbone interact. energy: -0.227 local terms energy: -84.015621 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -224.623154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.623154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.623154 (E_RNA) where: Base-Base interactions energy: -146.669 where: short stacking energy: -70.904 Base-Backbone interact. energy: -0.003 local terms energy: -77.951276 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -223.130087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.130087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.130087 (E_RNA) where: Base-Base interactions energy: -142.777 where: short stacking energy: -65.596 Base-Backbone interact. energy: -0.102 local terms energy: -80.250305 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -200.112261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.112261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.112261 (E_RNA) where: Base-Base interactions energy: -135.388 where: short stacking energy: -54.798 Base-Backbone interact. energy: -0.437 local terms energy: -64.287193 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -177.516374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.516374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.516374 (E_RNA) where: Base-Base interactions energy: -116.810 where: short stacking energy: -53.466 Base-Backbone interact. energy: 2.328 local terms energy: -63.034069 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -169.057762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.057762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.057762 (E_RNA) where: Base-Base interactions energy: -95.033 where: short stacking energy: -42.420 Base-Backbone interact. energy: -0.031 local terms energy: -73.994450 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -155.205802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.205802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.205802 (E_RNA) where: Base-Base interactions energy: -95.277 where: short stacking energy: -47.917 Base-Backbone interact. energy: -0.643 local terms energy: -59.285780 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -8.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -85.205135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.205135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.205135 (E_RNA) where: Base-Base interactions energy: -29.070 where: short stacking energy: -27.959 Base-Backbone interact. energy: -0.108 local terms energy: -56.027893 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -84.622314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.622314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.622314 (E_RNA) where: Base-Base interactions energy: -34.204 where: short stacking energy: -34.204 Base-Backbone interact. energy: 0.295 local terms energy: -50.712559 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -10.028 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -9.062 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: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -84.249057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.249057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.249057 (E_RNA) where: Base-Base interactions energy: -28.571 where: short stacking energy: -28.571 Base-Backbone interact. energy: -0.978 local terms energy: -54.699213 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -10.924 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: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -233.462004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.462004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.462004 (E_RNA) where: Base-Base interactions energy: -149.957 where: short stacking energy: -69.306 Base-Backbone interact. energy: 0.971 local terms energy: -84.476431 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -222.194346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.194346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.194346 (E_RNA) where: Base-Base interactions energy: -142.708 where: short stacking energy: -72.454 Base-Backbone interact. energy: -0.014 local terms energy: -79.472239 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -218.017242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.017242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.017242 (E_RNA) where: Base-Base interactions energy: -146.587 where: short stacking energy: -70.268 Base-Backbone interact. energy: -0.173 local terms energy: -71.257412 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -9.910 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -183.961767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.961767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.961767 (E_RNA) where: Base-Base interactions energy: -121.299 where: short stacking energy: -54.527 Base-Backbone interact. energy: -0.008 local terms energy: -62.655281 where: bonds (distance) C4'-P energy: -10.424 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -12.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -160.208861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.208861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.208861 (E_RNA) where: Base-Base interactions energy: -103.244 where: short stacking energy: -46.582 Base-Backbone interact. energy: -0.059 local terms energy: -56.905619 where: bonds (distance) C4'-P energy: -10.087 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -10.145 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: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -171.587322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.587322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.587322 (E_RNA) where: Base-Base interactions energy: -106.999 where: short stacking energy: -40.877 Base-Backbone interact. energy: -1.131 local terms energy: -63.457772 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -8.442 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: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -163.535094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.535094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.535094 (E_RNA) where: Base-Base interactions energy: -102.557 where: short stacking energy: -52.493 Base-Backbone interact. energy: 1.451 local terms energy: -62.428732 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -9.138 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -96.202270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.202270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.202270 (E_RNA) where: Base-Base interactions energy: -38.084 where: short stacking energy: -37.316 Base-Backbone interact. energy: 1.945 local terms energy: -60.063656 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -79.566281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.566281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.566281 (E_RNA) where: Base-Base interactions energy: -33.204 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.180 local terms energy: -46.182685 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -6.696 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -79.667968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.667968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.667968 (E_RNA) where: Base-Base interactions energy: -27.878 where: short stacking energy: -20.344 Base-Backbone interact. energy: -0.167 local terms energy: -51.622780 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -234.439813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.439813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.439813 (E_RNA) where: Base-Base interactions energy: -155.991 where: short stacking energy: -75.009 Base-Backbone interact. energy: -0.004 local terms energy: -78.444981 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -236.518227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.518227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.518227 (E_RNA) where: Base-Base interactions energy: -157.711 where: short stacking energy: -74.851 Base-Backbone interact. energy: -0.024 local terms energy: -78.783454 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -220.968526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.968526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.968526 (E_RNA) where: Base-Base interactions energy: -138.255 where: short stacking energy: -65.429 Base-Backbone interact. energy: -0.128 local terms energy: -82.584818 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -177.588706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.588706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.588706 (E_RNA) where: Base-Base interactions energy: -102.858 where: short stacking energy: -59.331 Base-Backbone interact. energy: -0.059 local terms energy: -74.671513 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -7.356 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: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -169.073515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.073515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.073515 (E_RNA) where: Base-Base interactions energy: -108.207 where: short stacking energy: -51.732 Base-Backbone interact. energy: -0.139 local terms energy: -60.727655 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -160.634588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.634588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.634588 (E_RNA) where: Base-Base interactions energy: -94.441 where: short stacking energy: -46.738 Base-Backbone interact. energy: -0.233 local terms energy: -65.960527 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -9.384 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: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -172.077308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.077308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.077308 (E_RNA) where: Base-Base interactions energy: -111.107 where: short stacking energy: -45.241 Base-Backbone interact. energy: -0.551 local terms energy: -60.418641 where: bonds (distance) C4'-P energy: -10.478 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -91.935734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.935734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.935734 (E_RNA) where: Base-Base interactions energy: -34.466 where: short stacking energy: -34.466 Base-Backbone interact. energy: -0.136 local terms energy: -57.334658 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -94.407281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.407281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.407281 (E_RNA) where: Base-Base interactions energy: -43.542 where: short stacking energy: -42.893 Base-Backbone interact. energy: -0.196 local terms energy: -50.669138 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -9.917 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -5.905 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: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -85.162950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.162950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.162950 (E_RNA) where: Base-Base interactions energy: -29.277 where: short stacking energy: -29.156 Base-Backbone interact. energy: -0.029 local terms energy: -55.856493 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -11.380 flat angles P-C4'-P energy: -8.349 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: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -238.159335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.159335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.159335 (E_RNA) where: Base-Base interactions energy: -155.688 where: short stacking energy: -70.624 Base-Backbone interact. energy: -0.169 local terms energy: -82.302027 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -234.850104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.850104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.850104 (E_RNA) where: Base-Base interactions energy: -149.193 where: short stacking energy: -68.206 Base-Backbone interact. energy: -0.086 local terms energy: -85.571213 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -19.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -219.575366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.575366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.575366 (E_RNA) where: Base-Base interactions energy: -137.803 where: short stacking energy: -65.890 Base-Backbone interact. energy: -0.005 local terms energy: -81.767495 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -169.333025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.333025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.333025 (E_RNA) where: Base-Base interactions energy: -99.402 where: short stacking energy: -49.573 Base-Backbone interact. energy: -0.125 local terms energy: -69.806230 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -9.112 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: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -154.848590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.848590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.848590 (E_RNA) where: Base-Base interactions energy: -94.330 where: short stacking energy: -51.840 Base-Backbone interact. energy: -0.183 local terms energy: -60.335579 where: bonds (distance) C4'-P energy: -8.111 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -162.587476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.587476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.587476 (E_RNA) where: Base-Base interactions energy: -100.812 where: short stacking energy: -46.758 Base-Backbone interact. energy: -0.028 local terms energy: -61.747397 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -100.013292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.013292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.013292 (E_RNA) where: Base-Base interactions energy: -34.555 where: short stacking energy: -34.555 Base-Backbone interact. energy: -0.208 local terms energy: -65.249619 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -152.147057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.147057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.147057 (E_RNA) where: Base-Base interactions energy: -96.426 where: short stacking energy: -44.522 Base-Backbone interact. energy: 0.189 local terms energy: -55.910366 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -80.514194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.514194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.514194 (E_RNA) where: Base-Base interactions energy: -32.028 where: short stacking energy: -25.877 Base-Backbone interact. energy: 0.334 local terms energy: -48.820970 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -88.196242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.196242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.196242 (E_RNA) where: Base-Base interactions energy: -33.371 where: short stacking energy: -15.542 Base-Backbone interact. energy: -0.509 local terms energy: -54.316092 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -237.668550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.668550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.668550 (E_RNA) where: Base-Base interactions energy: -153.174 where: short stacking energy: -72.864 Base-Backbone interact. energy: -0.000 local terms energy: -84.494059 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -223.066566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.066566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.066566 (E_RNA) where: Base-Base interactions energy: -138.658 where: short stacking energy: -65.756 Base-Backbone interact. energy: -0.492 local terms energy: -83.916984 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -22.936 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: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -221.775871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.775871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.775871 (E_RNA) where: Base-Base interactions energy: -149.766 where: short stacking energy: -72.854 Base-Backbone interact. energy: -0.009 local terms energy: -72.001313 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -182.090727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.090727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.090727 (E_RNA) where: Base-Base interactions energy: -105.759 where: short stacking energy: -59.297 Base-Backbone interact. energy: 2.326 local terms energy: -78.657813 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -13.436 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: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -167.645183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.645183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645183 (E_RNA) where: Base-Base interactions energy: -101.505 where: short stacking energy: -43.675 Base-Backbone interact. energy: -0.023 local terms energy: -66.117365 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -9.047 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: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -166.370934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.370934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.370934 (E_RNA) where: Base-Base interactions energy: -94.499 where: short stacking energy: -46.743 Base-Backbone interact. energy: -0.088 local terms energy: -71.783732 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -101.759389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.759389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.759389 (E_RNA) where: Base-Base interactions energy: -44.767 where: short stacking energy: -37.712 Base-Backbone interact. energy: -0.325 local terms energy: -56.668159 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: 0.896 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: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -96.911444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.911444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.911444 (E_RNA) where: Base-Base interactions energy: -33.728 where: short stacking energy: -30.360 Base-Backbone interact. energy: -0.810 local terms energy: -62.373247 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -136.938323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.938323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.938323 (E_RNA) where: Base-Base interactions energy: -77.961 where: short stacking energy: -27.802 Base-Backbone interact. energy: -0.163 local terms energy: -58.813979 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -11.317 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: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -85.167054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.167054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.167054 (E_RNA) where: Base-Base interactions energy: -31.586 where: short stacking energy: -31.586 Base-Backbone interact. energy: -0.267 local terms energy: -53.313290 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -0.578 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -232.654116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.654116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.654116 (E_RNA) where: Base-Base interactions energy: -155.270 where: short stacking energy: -65.532 Base-Backbone interact. energy: -0.273 local terms energy: -77.111247 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -228.704983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.704983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.704983 (E_RNA) where: Base-Base interactions energy: -146.545 where: short stacking energy: -70.640 Base-Backbone interact. energy: -0.013 local terms energy: -82.147256 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -21.182 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: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -226.074064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.074064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.074064 (E_RNA) where: Base-Base interactions energy: -147.507 where: short stacking energy: -57.954 Base-Backbone interact. energy: -0.552 local terms energy: -78.014830 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -179.372215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.372215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.372215 (E_RNA) where: Base-Base interactions energy: -103.873 where: short stacking energy: -48.363 Base-Backbone interact. energy: -0.183 local terms energy: -75.316372 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -12.639 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: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -179.250548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.250548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.250548 (E_RNA) where: Base-Base interactions energy: -109.473 where: short stacking energy: -56.530 Base-Backbone interact. energy: -0.110 local terms energy: -69.667632 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -16.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -188.721741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.721741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.721741 (E_RNA) where: Base-Base interactions energy: -113.992 where: short stacking energy: -56.302 Base-Backbone interact. energy: -0.101 local terms energy: -74.628438 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -9.732 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: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -117.540253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.540253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.540253 (E_RNA) where: Base-Base interactions energy: -71.199 where: short stacking energy: -24.904 Base-Backbone interact. energy: -0.118 local terms energy: -46.223060 where: bonds (distance) C4'-P energy: -6.847 bonds (distance) P-C4' energy: -11.196 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: 0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -95.790615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.790615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.790615 (E_RNA) where: Base-Base interactions energy: -37.702 where: short stacking energy: -34.955 Base-Backbone interact. energy: -0.269 local terms energy: -57.819243 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -87.972397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.972397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.972397 (E_RNA) where: Base-Base interactions energy: -33.850 where: short stacking energy: -17.758 Base-Backbone interact. energy: -0.242 local terms energy: -53.880489 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -91.575617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.575617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.575617 (E_RNA) where: Base-Base interactions energy: -24.416 where: short stacking energy: -21.022 Base-Backbone interact. energy: -0.285 local terms energy: -66.874759 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -11.511 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -229.269436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.269436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.269436 (E_RNA) where: Base-Base interactions energy: -145.597 where: short stacking energy: -71.156 Base-Backbone interact. energy: 0.378 local terms energy: -84.050219 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -229.422014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.422014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.422014 (E_RNA) where: Base-Base interactions energy: -147.299 where: short stacking energy: -69.628 Base-Backbone interact. energy: -0.710 local terms energy: -81.413307 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -236.253091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.253091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.253091 (E_RNA) where: Base-Base interactions energy: -158.808 where: short stacking energy: -64.653 Base-Backbone interact. energy: -0.102 local terms energy: -77.342737 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -167.928145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.928145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.928145 (E_RNA) where: Base-Base interactions energy: -97.691 where: short stacking energy: -39.598 Base-Backbone interact. energy: -0.152 local terms energy: -70.085261 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -8.324 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: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -178.589233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.589233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.589233 (E_RNA) where: Base-Base interactions energy: -99.534 where: short stacking energy: -51.288 Base-Backbone interact. energy: -0.005 local terms energy: -79.050913 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -13.021 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -180.241026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.241026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.241026 (E_RNA) where: Base-Base interactions energy: -116.979 where: short stacking energy: -53.001 Base-Backbone interact. energy: -0.152 local terms energy: -63.110198 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -162.911009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.911009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.911009 (E_RNA) where: Base-Base interactions energy: -100.723 where: short stacking energy: -47.605 Base-Backbone interact. energy: -0.612 local terms energy: -61.576401 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -84.122070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.122070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.122070 (E_RNA) where: Base-Base interactions energy: -31.819 where: short stacking energy: -31.819 Base-Backbone interact. energy: -0.272 local terms energy: -52.031592 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -89.193754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.193754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.193754 (E_RNA) where: Base-Base interactions energy: -34.610 where: short stacking energy: -30.804 Base-Backbone interact. energy: -0.039 local terms energy: -54.543903 where: bonds (distance) C4'-P energy: -10.619 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -79.419634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.419634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.419634 (E_RNA) where: Base-Base interactions energy: -33.438 where: short stacking energy: -15.457 Base-Backbone interact. energy: 0.725 local terms energy: -46.706988 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -230.653022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.653022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.653022 (E_RNA) where: Base-Base interactions energy: -150.089 where: short stacking energy: -66.922 Base-Backbone interact. energy: -0.028 local terms energy: -80.536198 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -22.589 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: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -238.686030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.686030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.686030 (E_RNA) where: Base-Base interactions energy: -152.244 where: short stacking energy: -72.680 Base-Backbone interact. energy: -0.118 local terms energy: -86.323830 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -223.702252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.702252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.702252 (E_RNA) where: Base-Base interactions energy: -148.614 where: short stacking energy: -69.820 Base-Backbone interact. energy: -0.003 local terms energy: -75.084984 where: bonds (distance) C4'-P energy: -12.270 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -180.535993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.535993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.535993 (E_RNA) where: Base-Base interactions energy: -108.045 where: short stacking energy: -49.805 Base-Backbone interact. energy: -0.156 local terms energy: -72.335621 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -13.514 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: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -180.257037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.257037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.257037 (E_RNA) where: Base-Base interactions energy: -118.901 where: short stacking energy: -45.938 Base-Backbone interact. energy: -1.142 local terms energy: -60.213910 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -11.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -159.677156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.677156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.677156 (E_RNA) where: Base-Base interactions energy: -97.883 where: short stacking energy: -44.705 Base-Backbone interact. energy: -0.422 local terms energy: -61.372276 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -161.327332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.327332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.327332 (E_RNA) where: Base-Base interactions energy: -95.971 where: short stacking energy: -48.421 Base-Backbone interact. energy: -0.261 local terms energy: -65.094594 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -90.665374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.665374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.665374 (E_RNA) where: Base-Base interactions energy: -28.203 where: short stacking energy: -26.601 Base-Backbone interact. energy: -0.273 local terms energy: -62.189786 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: 2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -103.397014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.397014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.397014 (E_RNA) where: Base-Base interactions energy: -55.644 where: short stacking energy: -27.196 Base-Backbone interact. energy: 0.075 local terms energy: -47.827576 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: 2.125 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -83.514124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.514124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.514124 (E_RNA) where: Base-Base interactions energy: -34.818 where: short stacking energy: -29.718 Base-Backbone interact. energy: 0.017 local terms energy: -48.712795 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -0.864 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: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -238.518260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.518260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.518260 (E_RNA) where: Base-Base interactions energy: -149.781 where: short stacking energy: -71.483 Base-Backbone interact. energy: -0.050 local terms energy: -88.687635 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -215.634055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.634055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.634055 (E_RNA) where: Base-Base interactions energy: -134.149 where: short stacking energy: -59.638 Base-Backbone interact. energy: -0.049 local terms energy: -81.436108 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -17.999 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -224.684131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.684131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.684131 (E_RNA) where: Base-Base interactions energy: -143.786 where: short stacking energy: -60.705 Base-Backbone interact. energy: -0.207 local terms energy: -80.691047 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -190.405536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.405536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.405536 (E_RNA) where: Base-Base interactions energy: -116.524 where: short stacking energy: -56.305 Base-Backbone interact. energy: -0.022 local terms energy: -73.860045 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -171.065831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.065831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.065831 (E_RNA) where: Base-Base interactions energy: -100.367 where: short stacking energy: -52.266 Base-Backbone interact. energy: 1.661 local terms energy: -72.360295 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -11.948 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -166.932555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.932555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.932555 (E_RNA) where: Base-Base interactions energy: -107.004 where: short stacking energy: -42.348 Base-Backbone interact. energy: -0.188 local terms energy: -59.740787 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -10.495 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: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -91.573902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.573902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.573902 (E_RNA) where: Base-Base interactions energy: -39.623 where: short stacking energy: -26.491 Base-Backbone interact. energy: 1.608 local terms energy: -53.559289 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -90.919255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.919255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.919255 (E_RNA) where: Base-Base interactions energy: -36.344 where: short stacking energy: -27.656 Base-Backbone interact. energy: -0.100 local terms energy: -54.474427 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -11.102 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -78.985488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.985488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.985488 (E_RNA) where: Base-Base interactions energy: -21.553 where: short stacking energy: -21.553 Base-Backbone interact. energy: -0.178 local terms energy: -57.254825 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -92.157775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.157775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.157775 (E_RNA) where: Base-Base interactions energy: -35.229 where: short stacking energy: -20.970 Base-Backbone interact. energy: -0.526 local terms energy: -56.401943 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -7.404 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: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -226.972239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.972239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.972239 (E_RNA) where: Base-Base interactions energy: -148.733 where: short stacking energy: -72.640 Base-Backbone interact. energy: -0.009 local terms energy: -78.230481 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -12.787 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: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -221.578543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.578543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.578543 (E_RNA) where: Base-Base interactions energy: -140.549 where: short stacking energy: -74.146 Base-Backbone interact. energy: -0.211 local terms energy: -80.818336 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -23.440 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: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -229.645996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.645996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.645996 (E_RNA) where: Base-Base interactions energy: -145.398 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.003 local terms energy: -84.245585 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -194.897588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.897588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.897588 (E_RNA) where: Base-Base interactions energy: -125.141 where: short stacking energy: -67.223 Base-Backbone interact. energy: -0.006 local terms energy: -69.750487 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -5.014 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: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -191.402369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.402369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.402369 (E_RNA) where: Base-Base interactions energy: -126.460 where: short stacking energy: -58.611 Base-Backbone interact. energy: -0.066 local terms energy: -64.875946 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -11.536 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: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -178.792913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.792913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.792913 (E_RNA) where: Base-Base interactions energy: -112.928 where: short stacking energy: -47.221 Base-Backbone interact. energy: -0.643 local terms energy: -65.222020 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -11.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -100.904190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.904190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.904190 (E_RNA) where: Base-Base interactions energy: -45.120 where: short stacking energy: -27.820 Base-Backbone interact. energy: -0.207 local terms energy: -55.577220 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -92.515356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.515356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.515356 (E_RNA) where: Base-Base interactions energy: -28.657 where: short stacking energy: -28.857 Base-Backbone interact. energy: -0.760 local terms energy: -63.098821 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -141.197052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.197052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.197052 (E_RNA) where: Base-Base interactions energy: -74.317 where: short stacking energy: -40.642 Base-Backbone interact. energy: -0.569 local terms energy: -66.311831 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -10.325 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -11.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -76.119389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.119389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.119389 (E_RNA) where: Base-Base interactions energy: -26.025 where: short stacking energy: -16.348 Base-Backbone interact. energy: -0.167 local terms energy: -49.928340 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -7.943 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: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -239.843667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.843667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.843667 (E_RNA) where: Base-Base interactions energy: -158.923 where: short stacking energy: -78.150 Base-Backbone interact. energy: -0.008 local terms energy: -80.912308 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -217.425467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.425467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.425467 (E_RNA) where: Base-Base interactions energy: -140.913 where: short stacking energy: -64.107 Base-Backbone interact. energy: -0.197 local terms energy: -76.316234 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -10.946 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: 427 Temperature: 1.000000 Total energy: -226.663634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.663634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.663634 (E_RNA) where: Base-Base interactions energy: -149.108 where: short stacking energy: -62.043 Base-Backbone interact. energy: -0.603 local terms energy: -76.952212 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -192.384456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.384456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.384456 (E_RNA) where: Base-Base interactions energy: -114.015 where: short stacking energy: -58.967 Base-Backbone interact. energy: -0.011 local terms energy: -78.358310 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -14.606 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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -181.443811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.443811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.443811 (E_RNA) where: Base-Base interactions energy: -114.452 where: short stacking energy: -60.532 Base-Backbone interact. energy: -0.099 local terms energy: -66.892532 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -182.967011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.967011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.967011 (E_RNA) where: Base-Base interactions energy: -115.034 where: short stacking energy: -53.708 Base-Backbone interact. energy: -0.223 local terms energy: -67.710560 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -10.995 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -90.935432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.935432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.935432 (E_RNA) where: Base-Base interactions energy: -37.027 where: short stacking energy: -27.625 Base-Backbone interact. energy: -0.208 local terms energy: -53.701051 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -113.176088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.176088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.176088 (E_RNA) where: Base-Base interactions energy: -58.983 where: short stacking energy: -34.800 Base-Backbone interact. energy: -0.072 local terms energy: -54.120383 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -88.830415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.830415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.830415 (E_RNA) where: Base-Base interactions energy: -32.194 where: short stacking energy: -31.711 Base-Backbone interact. energy: 0.082 local terms energy: -56.718089 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -83.330842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.330842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.330842 (E_RNA) where: Base-Base interactions energy: -33.268 where: short stacking energy: -23.031 Base-Backbone interact. energy: -0.207 local terms energy: -49.855632 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -10.000 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -228.463228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.463228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.463228 (E_RNA) where: Base-Base interactions energy: -143.747 where: short stacking energy: -67.400 Base-Backbone interact. energy: -0.179 local terms energy: -84.537617 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -19.398 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -233.722541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.722541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.722541 (E_RNA) where: Base-Base interactions energy: -147.569 where: short stacking energy: -73.354 Base-Backbone interact. energy: -0.038 local terms energy: -86.115327 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -223.566980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.566980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.566980 (E_RNA) where: Base-Base interactions energy: -139.412 where: short stacking energy: -64.982 Base-Backbone interact. energy: 0.617 local terms energy: -84.772568 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -182.595828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.595828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.595828 (E_RNA) where: Base-Base interactions energy: -117.345 where: short stacking energy: -69.506 Base-Backbone interact. energy: 0.167 local terms energy: -65.418006 where: bonds (distance) C4'-P energy: -10.722 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -10.727 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: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -171.738454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.738454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.738454 (E_RNA) where: Base-Base interactions energy: -104.320 where: short stacking energy: -57.981 Base-Backbone interact. energy: -0.007 local terms energy: -67.411712 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -15.934 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -187.857376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.857376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.857376 (E_RNA) where: Base-Base interactions energy: -114.210 where: short stacking energy: -53.787 Base-Backbone interact. energy: 0.313 local terms energy: -73.961202 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -11.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -153.335637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.335637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.335637 (E_RNA) where: Base-Base interactions energy: -85.790 where: short stacking energy: -34.412 Base-Backbone interact. energy: -0.027 local terms energy: -67.518732 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -11.914 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: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -80.804879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.804879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.804879 (E_RNA) where: Base-Base interactions energy: -30.059 where: short stacking energy: -29.006 Base-Backbone interact. energy: -0.107 local terms energy: -50.638837 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -1.517 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -86.146224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.146224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.146224 (E_RNA) where: Base-Base interactions energy: -32.213 where: short stacking energy: -32.213 Base-Backbone interact. energy: -0.130 local terms energy: -53.803233 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -68.892709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.892709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.892709 (E_RNA) where: Base-Base interactions energy: -27.191 where: short stacking energy: -13.539 Base-Backbone interact. energy: 0.771 local terms energy: -42.472678 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -10.735 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: 6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -234.948012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.948012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.948012 (E_RNA) where: Base-Base interactions energy: -148.904 where: short stacking energy: -70.891 Base-Backbone interact. energy: -0.003 local terms energy: -86.041239 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -225.131287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.131287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.131287 (E_RNA) where: Base-Base interactions energy: -145.181 where: short stacking energy: -69.459 Base-Backbone interact. energy: -0.007 local terms energy: -79.943785 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -220.816860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.816860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.816860 (E_RNA) where: Base-Base interactions energy: -136.769 where: short stacking energy: -61.806 Base-Backbone interact. energy: 0.204 local terms energy: -84.251517 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -177.735113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.735113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.735113 (E_RNA) where: Base-Base interactions energy: -107.503 where: short stacking energy: -55.446 Base-Backbone interact. energy: -0.058 local terms energy: -70.174431 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -8.906 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: 429 Temperature: 1.100000 Total energy: -191.666656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.666656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.666656 (E_RNA) where: Base-Base interactions energy: -121.946 where: short stacking energy: -65.629 Base-Backbone interact. energy: -0.012 local terms energy: -69.708483 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -184.267663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.267663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.267663 (E_RNA) where: Base-Base interactions energy: -111.282 where: short stacking energy: -57.679 Base-Backbone interact. energy: 3.078 local terms energy: -76.064285 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -166.213343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.213343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.213343 (E_RNA) where: Base-Base interactions energy: -98.868 where: short stacking energy: -46.842 Base-Backbone interact. energy: -0.150 local terms energy: -67.195560 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -82.241648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.241648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.241648 (E_RNA) where: Base-Base interactions energy: -28.568 where: short stacking energy: -27.801 Base-Backbone interact. energy: 0.161 local terms energy: -53.834597 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -12.515 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: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -89.202184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.202184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.202184 (E_RNA) where: Base-Base interactions energy: -40.647 where: short stacking energy: -35.869 Base-Backbone interact. energy: 0.139 local terms energy: -48.693866 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -90.461799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.461799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.461799 (E_RNA) where: Base-Base interactions energy: -34.538 where: short stacking energy: -25.552 Base-Backbone interact. energy: -0.202 local terms energy: -55.722243 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -242.648105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.648105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.648105 (E_RNA) where: Base-Base interactions energy: -157.428 where: short stacking energy: -79.206 Base-Backbone interact. energy: -0.046 local terms energy: -85.174432 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -233.268107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.268107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.268107 (E_RNA) where: Base-Base interactions energy: -148.272 where: short stacking energy: -69.899 Base-Backbone interact. energy: 0.352 local terms energy: -85.348541 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -211.438878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.438878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.438878 (E_RNA) where: Base-Base interactions energy: -130.046 where: short stacking energy: -64.194 Base-Backbone interact. energy: -0.063 local terms energy: -81.329425 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -167.477312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.477312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.477312 (E_RNA) where: Base-Base interactions energy: -95.962 where: short stacking energy: -47.096 Base-Backbone interact. energy: -0.010 local terms energy: -71.505337 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -184.456860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.456860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.456860 (E_RNA) where: Base-Base interactions energy: -118.394 where: short stacking energy: -53.983 Base-Backbone interact. energy: -0.466 local terms energy: -65.596646 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -179.800003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.800003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.800003 (E_RNA) where: Base-Base interactions energy: -113.041 where: short stacking energy: -44.293 Base-Backbone interact. energy: -0.727 local terms energy: -66.031882 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -12.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -178.017250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.017250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.017250 (E_RNA) where: Base-Base interactions energy: -102.962 where: short stacking energy: -56.461 Base-Backbone interact. energy: -0.114 local terms energy: -74.940603 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -15.415 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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -99.966090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.966090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.966090 (E_RNA) where: Base-Base interactions energy: -56.669 where: short stacking energy: -26.668 Base-Backbone interact. energy: -0.267 local terms energy: -43.030222 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -10.559 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -88.458847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.458847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.458847 (E_RNA) where: Base-Base interactions energy: -32.931 where: short stacking energy: -27.750 Base-Backbone interact. energy: -0.127 local terms energy: -55.401448 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -84.807746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.807746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.807746 (E_RNA) where: Base-Base interactions energy: -30.817 where: short stacking energy: -28.018 Base-Backbone interact. energy: 0.163 local terms energy: -54.153151 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -6.502 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: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -234.823523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.823523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.823523 (E_RNA) where: Base-Base interactions energy: -161.736 where: short stacking energy: -62.207 Base-Backbone interact. energy: -0.101 local terms energy: -72.986047 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -226.674521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.674521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.674521 (E_RNA) where: Base-Base interactions energy: -141.641 where: short stacking energy: -68.606 Base-Backbone interact. energy: -0.396 local terms energy: -84.638272 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -22.293 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: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -231.024927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.024927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.024927 (E_RNA) where: Base-Base interactions energy: -151.342 where: short stacking energy: -66.353 Base-Backbone interact. energy: -0.028 local terms energy: -79.655060 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -176.280421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.280421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.280421 (E_RNA) where: Base-Base interactions energy: -103.112 where: short stacking energy: -55.253 Base-Backbone interact. energy: -0.146 local terms energy: -73.021570 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -184.871729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.871729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.871729 (E_RNA) where: Base-Base interactions energy: -115.966 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.887 local terms energy: -68.018389 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -170.688706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.688706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.688706 (E_RNA) where: Base-Base interactions energy: -104.768 where: short stacking energy: -44.750 Base-Backbone interact. energy: -0.107 local terms energy: -65.814329 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -171.572502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.572502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.572502 (E_RNA) where: Base-Base interactions energy: -104.074 where: short stacking energy: -45.459 Base-Backbone interact. energy: -0.294 local terms energy: -67.204371 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -11.095 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: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -144.549906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.549906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.549906 (E_RNA) where: Base-Base interactions energy: -91.116 where: short stacking energy: -37.944 Base-Backbone interact. energy: 1.128 local terms energy: -54.561861 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -9.908 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: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -85.143694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.143694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.143694 (E_RNA) where: Base-Base interactions energy: -33.531 where: short stacking energy: -22.211 Base-Backbone interact. energy: -0.289 local terms energy: -51.323305 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -10.677 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -79.872999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.872999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.872999 (E_RNA) where: Base-Base interactions energy: -28.115 where: short stacking energy: -19.786 Base-Backbone interact. energy: -0.401 local terms energy: -51.356393 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -229.689915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.689915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.689915 (E_RNA) where: Base-Base interactions energy: -149.308 where: short stacking energy: -74.617 Base-Backbone interact. energy: -1.196 local terms energy: -79.185923 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -21.842 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: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -229.387699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.387699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.387699 (E_RNA) where: Base-Base interactions energy: -149.275 where: short stacking energy: -72.636 Base-Backbone interact. energy: -0.227 local terms energy: -79.885635 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -219.283635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.283635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.283635 (E_RNA) where: Base-Base interactions energy: -137.216 where: short stacking energy: -64.284 Base-Backbone interact. energy: -0.002 local terms energy: -82.065649 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -177.281885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.281885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.281885 (E_RNA) where: Base-Base interactions energy: -111.243 where: short stacking energy: -55.357 Base-Backbone interact. energy: -0.294 local terms energy: -65.745258 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -166.481483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.481483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.481483 (E_RNA) where: Base-Base interactions energy: -111.502 where: short stacking energy: -47.218 Base-Backbone interact. energy: -0.421 local terms energy: -54.558387 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -10.578 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -193.718704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.718704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.718704 (E_RNA) where: Base-Base interactions energy: -111.719 where: short stacking energy: -54.971 Base-Backbone interact. energy: -0.270 local terms energy: -81.729717 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -13.849 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -185.005193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.005193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.005193 (E_RNA) where: Base-Base interactions energy: -123.968 where: short stacking energy: -43.567 Base-Backbone interact. energy: -0.434 local terms energy: -60.602717 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -166.516488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.516488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.516488 (E_RNA) where: Base-Base interactions energy: -113.567 where: short stacking energy: -57.185 Base-Backbone interact. energy: -0.213 local terms energy: -52.736078 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -9.660 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -2.971 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -74.718810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.718810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.718810 (E_RNA) where: Base-Base interactions energy: -25.369 where: short stacking energy: -25.369 Base-Backbone interact. energy: -0.176 local terms energy: -49.174075 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -4.672 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -82.130746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.130746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.130746 (E_RNA) where: Base-Base interactions energy: -23.342 where: short stacking energy: -23.207 Base-Backbone interact. energy: -0.355 local terms energy: -58.434324 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -234.637664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.637664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.637664 (E_RNA) where: Base-Base interactions energy: -154.483 where: short stacking energy: -72.720 Base-Backbone interact. energy: -0.069 local terms energy: -80.086302 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -20.200 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: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -239.484921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.484921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.484921 (E_RNA) where: Base-Base interactions energy: -153.590 where: short stacking energy: -73.944 Base-Backbone interact. energy: -0.064 local terms energy: -85.831443 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -232.906479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.906479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.906479 (E_RNA) where: Base-Base interactions energy: -145.966 where: short stacking energy: -69.768 Base-Backbone interact. energy: -0.209 local terms energy: -86.731195 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -187.498242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.498242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.498242 (E_RNA) where: Base-Base interactions energy: -114.369 where: short stacking energy: -54.481 Base-Backbone interact. energy: -0.113 local terms energy: -73.016785 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -14.117 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: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -171.677307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.677307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.677307 (E_RNA) where: Base-Base interactions energy: -97.030 where: short stacking energy: -42.881 Base-Backbone interact. energy: -1.419 local terms energy: -73.228399 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -13.536 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: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -191.245335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.245335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.245335 (E_RNA) where: Base-Base interactions energy: -125.893 where: short stacking energy: -49.224 Base-Backbone interact. energy: -0.046 local terms energy: -65.306429 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -187.239403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.239403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.239403 (E_RNA) where: Base-Base interactions energy: -109.869 where: short stacking energy: -66.403 Base-Backbone interact. energy: -0.059 local terms energy: -77.311478 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -165.102776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.102776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.102776 (E_RNA) where: Base-Base interactions energy: -105.255 where: short stacking energy: -48.154 Base-Backbone interact. energy: 1.117 local terms energy: -60.964744 where: bonds (distance) C4'-P energy: -8.560 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -89.916171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.916171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.916171 (E_RNA) where: Base-Base interactions energy: -43.641 where: short stacking energy: -39.833 Base-Backbone interact. energy: -0.025 local terms energy: -46.249674 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -4.214 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -5.148 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: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -99.612209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.612209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.612209 (E_RNA) where: Base-Base interactions energy: -38.464 where: short stacking energy: -38.024 Base-Backbone interact. energy: 0.170 local terms energy: -61.317556 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -11.244 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: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -241.311931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.311931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.311931 (E_RNA) where: Base-Base interactions energy: -162.724 where: short stacking energy: -76.048 Base-Backbone interact. energy: -0.018 local terms energy: -78.569797 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -223.997063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.997063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.997063 (E_RNA) where: Base-Base interactions energy: -148.666 where: short stacking energy: -75.803 Base-Backbone interact. energy: -0.030 local terms energy: -75.300551 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -183.180311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.180311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.180311 (E_RNA) where: Base-Base interactions energy: -107.554 where: short stacking energy: -53.582 Base-Backbone interact. energy: 0.075 local terms energy: -75.700969 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -8.687 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -218.503395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.503395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.503395 (E_RNA) where: Base-Base interactions energy: -143.322 where: short stacking energy: -60.858 Base-Backbone interact. energy: -0.102 local terms energy: -75.079736 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -22.008 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: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -199.092344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.092344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.092344 (E_RNA) where: Base-Base interactions energy: -124.845 where: short stacking energy: -61.732 Base-Backbone interact. energy: -0.516 local terms energy: -73.732010 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -173.361250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.361250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.361250 (E_RNA) where: Base-Base interactions energy: -102.033 where: short stacking energy: -53.533 Base-Backbone interact. energy: -0.932 local terms energy: -70.396258 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -11.211 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: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -164.535410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.535410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.535410 (E_RNA) where: Base-Base interactions energy: -95.970 where: short stacking energy: -40.005 Base-Backbone interact. energy: -1.128 local terms energy: -67.437219 where: bonds (distance) C4'-P energy: -6.366 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -13.498 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: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -152.297218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.297218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.297218 (E_RNA) where: Base-Base interactions energy: -87.347 where: short stacking energy: -42.636 Base-Backbone interact. energy: -0.002 local terms energy: -64.947581 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -85.335870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.335870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.335870 (E_RNA) where: Base-Base interactions energy: -30.453 where: short stacking energy: -30.453 Base-Backbone interact. energy: -0.218 local terms energy: -54.664834 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -9.913 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -88.603143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.603143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.603143 (E_RNA) where: Base-Base interactions energy: -37.750 where: short stacking energy: -19.404 Base-Backbone interact. energy: 1.625 local terms energy: -52.478149 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: 2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -237.841296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.841296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.841296 (E_RNA) where: Base-Base interactions energy: -156.444 where: short stacking energy: -70.080 Base-Backbone interact. energy: -0.104 local terms energy: -81.293264 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -228.288847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.288847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.288847 (E_RNA) where: Base-Base interactions energy: -146.967 where: short stacking energy: -69.828 Base-Backbone interact. energy: -0.003 local terms energy: -81.318198 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -22.478 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: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -197.313446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.313446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.313446 (E_RNA) where: Base-Base interactions energy: -121.760 where: short stacking energy: -57.297 Base-Backbone interact. energy: -0.006 local terms energy: -75.547361 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.477 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: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -199.771657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.771657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.771657 (E_RNA) where: Base-Base interactions energy: -130.149 where: short stacking energy: -69.203 Base-Backbone interact. energy: -0.589 local terms energy: -69.033410 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -15.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -209.200614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.200614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.200614 (E_RNA) where: Base-Base interactions energy: -133.393 where: short stacking energy: -61.246 Base-Backbone interact. energy: -0.029 local terms energy: -75.779024 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -151.504665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.504665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.504665 (E_RNA) where: Base-Base interactions energy: -92.799 where: short stacking energy: -41.117 Base-Backbone interact. energy: -0.106 local terms energy: -58.600342 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -2.026 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -150.812087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.812087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.812087 (E_RNA) where: Base-Base interactions energy: -93.974 where: short stacking energy: -46.861 Base-Backbone interact. energy: -0.297 local terms energy: -56.540401 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -7.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -87.369568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.369568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.369568 (E_RNA) where: Base-Base interactions energy: -31.412 where: short stacking energy: -27.187 Base-Backbone interact. energy: -0.165 local terms energy: -55.791898 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -138.887427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.887427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.887427 (E_RNA) where: Base-Base interactions energy: -87.589 where: short stacking energy: -43.426 Base-Backbone interact. energy: -0.313 local terms energy: -50.985235 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -9.440 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -89.666715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.666715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.666715 (E_RNA) where: Base-Base interactions energy: -32.340 where: short stacking energy: -19.051 Base-Backbone interact. energy: -0.246 local terms energy: -57.080816 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: 2.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -233.654253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.654253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.654253 (E_RNA) where: Base-Base interactions energy: -151.238 where: short stacking energy: -71.924 Base-Backbone interact. energy: -0.008 local terms energy: -82.408225 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -227.022466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.022466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.022466 (E_RNA) where: Base-Base interactions energy: -145.589 where: short stacking energy: -67.943 Base-Backbone interact. energy: -0.090 local terms energy: -81.343954 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -201.483492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.483492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.483492 (E_RNA) where: Base-Base interactions energy: -123.906 where: short stacking energy: -59.422 Base-Backbone interact. energy: -0.108 local terms energy: -77.470023 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -203.125762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.125762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.125762 (E_RNA) where: Base-Base interactions energy: -127.432 where: short stacking energy: -61.828 Base-Backbone interact. energy: -0.017 local terms energy: -75.676928 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -189.827293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.827293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.827293 (E_RNA) where: Base-Base interactions energy: -118.008 where: short stacking energy: -54.758 Base-Backbone interact. energy: -0.165 local terms energy: -71.654343 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -9.514 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -173.001713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.001713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.001713 (E_RNA) where: Base-Base interactions energy: -109.617 where: short stacking energy: -52.606 Base-Backbone interact. energy: 0.063 local terms energy: -63.447936 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -6.804 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -148.346006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.346006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.346006 (E_RNA) where: Base-Base interactions energy: -89.368 where: short stacking energy: -44.085 Base-Backbone interact. energy: -1.138 local terms energy: -57.839661 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -95.773501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.773501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.773501 (E_RNA) where: Base-Base interactions energy: -39.206 where: short stacking energy: -39.206 Base-Backbone interact. energy: 2.331 local terms energy: -58.898419 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -155.980405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.980405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.980405 (E_RNA) where: Base-Base interactions energy: -104.825 where: short stacking energy: -43.755 Base-Backbone interact. energy: 0.187 local terms energy: -51.342201 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -9.096 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -79.674650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.674650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.674650 (E_RNA) where: Base-Base interactions energy: -29.498 where: short stacking energy: -12.057 Base-Backbone interact. energy: -0.272 local terms energy: -49.905056 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: 5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -229.028191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.028191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.028191 (E_RNA) where: Base-Base interactions energy: -150.093 where: short stacking energy: -72.199 Base-Backbone interact. energy: -0.004 local terms energy: -78.931477 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -233.315358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.315358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.315358 (E_RNA) where: Base-Base interactions energy: -150.232 where: short stacking energy: -69.185 Base-Backbone interact. energy: -0.080 local terms energy: -83.003862 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -198.512665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.512665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.512665 (E_RNA) where: Base-Base interactions energy: -116.563 where: short stacking energy: -59.123 Base-Backbone interact. energy: -0.087 local terms energy: -81.863103 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -202.969803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.969803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.969803 (E_RNA) where: Base-Base interactions energy: -120.938 where: short stacking energy: -56.997 Base-Backbone interact. energy: -0.106 local terms energy: -81.925474 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -191.104764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.104764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.104764 (E_RNA) where: Base-Base interactions energy: -114.089 where: short stacking energy: -52.778 Base-Backbone interact. energy: -0.204 local terms energy: -76.812413 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -10.052 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: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -157.282306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.282306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.282306 (E_RNA) where: Base-Base interactions energy: -88.694 where: short stacking energy: -48.779 Base-Backbone interact. energy: -0.034 local terms energy: -68.554775 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -16.816 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: 437 Temperature: 1.200000 Total energy: -177.907425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.907425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.907425 (E_RNA) where: Base-Base interactions energy: -113.065 where: short stacking energy: -48.207 Base-Backbone interact. energy: -0.731 local terms energy: -64.111621 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -161.573734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.573734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.573734 (E_RNA) where: Base-Base interactions energy: -105.569 where: short stacking energy: -33.778 Base-Backbone interact. energy: -0.070 local terms energy: -55.935258 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -10.434 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -81.333365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.333365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.333365 (E_RNA) where: Base-Base interactions energy: -33.172 where: short stacking energy: -20.445 Base-Backbone interact. energy: 3.927 local terms energy: -52.088637 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -7.517 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: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -76.827937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.827937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.827937 (E_RNA) where: Base-Base interactions energy: -35.077 where: short stacking energy: -21.466 Base-Backbone interact. energy: 0.634 local terms energy: -42.385200 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: 3.587 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: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -239.052979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.052979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.052979 (E_RNA) where: Base-Base interactions energy: -154.043 where: short stacking energy: -81.783 Base-Backbone interact. energy: -0.000 local terms energy: -85.009633 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -23.486 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: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -225.719218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.719218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.719218 (E_RNA) where: Base-Base interactions energy: -141.687 where: short stacking energy: -70.212 Base-Backbone interact. energy: -0.002 local terms energy: -84.029509 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -213.107161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.107161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.107161 (E_RNA) where: Base-Base interactions energy: -135.283 where: short stacking energy: -65.151 Base-Backbone interact. energy: 2.641 local terms energy: -80.465223 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -201.769554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.769554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.769554 (E_RNA) where: Base-Base interactions energy: -129.907 where: short stacking energy: -55.214 Base-Backbone interact. energy: -0.174 local terms energy: -71.688077 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -9.207 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: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -209.124713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.124713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.124713 (E_RNA) where: Base-Base interactions energy: -138.033 where: short stacking energy: -69.084 Base-Backbone interact. energy: 0.292 local terms energy: -71.383674 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -154.173624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.173624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.173624 (E_RNA) where: Base-Base interactions energy: -97.239 where: short stacking energy: -43.058 Base-Backbone interact. energy: -1.121 local terms energy: -55.814134 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -3.595 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -182.774663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.774663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.774663 (E_RNA) where: Base-Base interactions energy: -110.382 where: short stacking energy: -57.143 Base-Backbone interact. energy: -0.457 local terms energy: -71.935124 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -145.700558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.700558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.700558 (E_RNA) where: Base-Base interactions energy: -82.156 where: short stacking energy: -34.268 Base-Backbone interact. energy: -0.567 local terms energy: -62.976974 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -86.154080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.154080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.154080 (E_RNA) where: Base-Base interactions energy: -34.058 where: short stacking energy: -23.931 Base-Backbone interact. energy: -0.331 local terms energy: -51.764489 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -86.994836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.994836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.994836 (E_RNA) where: Base-Base interactions energy: -26.194 where: short stacking energy: -25.397 Base-Backbone interact. energy: -0.372 local terms energy: -60.428541 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -10.075 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: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -240.852688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.852688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.852688 (E_RNA) where: Base-Base interactions energy: -155.178 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.085 local terms energy: -85.590053 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -232.798257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.798257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.798257 (E_RNA) where: Base-Base interactions energy: -148.948 where: short stacking energy: -66.622 Base-Backbone interact. energy: -0.086 local terms energy: -83.764596 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -11.488 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -223.817416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.817416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.817416 (E_RNA) where: Base-Base interactions energy: -143.669 where: short stacking energy: -60.818 Base-Backbone interact. energy: -0.077 local terms energy: -80.071623 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -16.696 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: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -221.018725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.018725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.018725 (E_RNA) where: Base-Base interactions energy: -144.101 where: short stacking energy: -74.278 Base-Backbone interact. energy: -0.008 local terms energy: -76.910144 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -21.255 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: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -191.630644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.630644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.630644 (E_RNA) where: Base-Base interactions energy: -115.816 where: short stacking energy: -58.973 Base-Backbone interact. energy: -0.048 local terms energy: -75.766655 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -15.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -182.735874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.735874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.735874 (E_RNA) where: Base-Base interactions energy: -107.444 where: short stacking energy: -51.827 Base-Backbone interact. energy: -0.066 local terms energy: -75.225631 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -14.184 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -170.339043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.339043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.339043 (E_RNA) where: Base-Base interactions energy: -113.422 where: short stacking energy: -49.756 Base-Backbone interact. energy: -0.405 local terms energy: -56.511663 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -10.292 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: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -161.433859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.433859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.433859 (E_RNA) where: Base-Base interactions energy: -101.625 where: short stacking energy: -46.157 Base-Backbone interact. energy: -0.101 local terms energy: -59.708274 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -6.215 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: 9, replica: 7 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -119.520335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.520335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.520335 (E_RNA) where: Base-Base interactions energy: -56.997 where: short stacking energy: -30.716 Base-Backbone interact. energy: -0.131 local terms energy: -62.392340 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -9.204 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: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -80.217141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.217141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.217141 (E_RNA) where: Base-Base interactions energy: -35.138 where: short stacking energy: -18.378 Base-Backbone interact. energy: -0.273 local terms energy: -44.805893 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -4.386 tors. eta vs tors. theta energy: 1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -235.833778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.833778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.833778 (E_RNA) where: Base-Base interactions energy: -153.968 where: short stacking energy: -71.357 Base-Backbone interact. energy: -0.065 local terms energy: -81.800975 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -240.994955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.994955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.994955 (E_RNA) where: Base-Base interactions energy: -151.287 where: short stacking energy: -77.389 Base-Backbone interact. energy: -0.027 local terms energy: -89.680984 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -204.586279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.586279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.586279 (E_RNA) where: Base-Base interactions energy: -130.188 where: short stacking energy: -55.499 Base-Backbone interact. energy: 1.327 local terms energy: -75.725767 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -196.685423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.685423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.685423 (E_RNA) where: Base-Base interactions energy: -126.114 where: short stacking energy: -52.102 Base-Backbone interact. energy: 0.510 local terms energy: -71.082133 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -170.955987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.955987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.955987 (E_RNA) where: Base-Base interactions energy: -102.671 where: short stacking energy: -51.754 Base-Backbone interact. energy: -0.083 local terms energy: -68.202261 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -181.678235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.678235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.678235 (E_RNA) where: Base-Base interactions energy: -120.145 where: short stacking energy: -61.780 Base-Backbone interact. energy: 3.041 local terms energy: -64.573633 where: bonds (distance) C4'-P energy: -9.679 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -182.955044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.955044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.955044 (E_RNA) where: Base-Base interactions energy: -112.756 where: short stacking energy: -49.233 Base-Backbone interact. energy: -0.169 local terms energy: -70.030234 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -10.914 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: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -151.967987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.967987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.967987 (E_RNA) where: Base-Base interactions energy: -95.171 where: short stacking energy: -52.078 Base-Backbone interact. energy: -1.102 local terms energy: -55.694944 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -9.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -80.134779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.134779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.134779 (E_RNA) where: Base-Base interactions energy: -37.131 where: short stacking energy: -9.679 Base-Backbone interact. energy: -0.241 local terms energy: -42.762813 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -89.871108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.871108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.871108 (E_RNA) where: Base-Base interactions energy: -36.399 where: short stacking energy: -20.567 Base-Backbone interact. energy: -0.482 local terms energy: -52.990674 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -9.996 flat angles P-C4'-P energy: -7.726 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: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -240.933698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.933698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.933698 (E_RNA) where: Base-Base interactions energy: -152.845 where: short stacking energy: -78.037 Base-Backbone interact. energy: -0.002 local terms energy: -88.086555 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -198.434701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.434701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.434701 (E_RNA) where: Base-Base interactions energy: -128.286 where: short stacking energy: -48.900 Base-Backbone interact. energy: -0.123 local terms energy: -70.025613 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -10.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -224.796329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.796329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.796329 (E_RNA) where: Base-Base interactions energy: -144.601 where: short stacking energy: -74.733 Base-Backbone interact. energy: -0.019 local terms energy: -80.176631 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -216.968922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.968922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.968922 (E_RNA) where: Base-Base interactions energy: -138.480 where: short stacking energy: -55.472 Base-Backbone interact. energy: -0.029 local terms energy: -78.460668 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -170.122253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.122253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.122253 (E_RNA) where: Base-Base interactions energy: -110.658 where: short stacking energy: -43.765 Base-Backbone interact. energy: -0.404 local terms energy: -59.059749 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -9.421 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -11.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -156.927355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.927355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.927355 (E_RNA) where: Base-Base interactions energy: -93.773 where: short stacking energy: -41.256 Base-Backbone interact. energy: -0.073 local terms energy: -63.080860 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -11.050 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: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -160.974709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.974709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.974709 (E_RNA) where: Base-Base interactions energy: -88.565 where: short stacking energy: -43.202 Base-Backbone interact. energy: -0.105 local terms energy: -72.304868 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -10.395 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: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -133.217657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.217657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.217657 (E_RNA) where: Base-Base interactions energy: -72.330 where: short stacking energy: -38.959 Base-Backbone interact. energy: 0.029 local terms energy: -60.916693 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -87.463673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.463673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.463673 (E_RNA) where: Base-Base interactions energy: -48.552 where: short stacking energy: -27.021 Base-Backbone interact. energy: 0.601 local terms energy: -39.512319 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: 0.179 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -84.671758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.671758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.671758 (E_RNA) where: Base-Base interactions energy: -30.739 where: short stacking energy: -30.739 Base-Backbone interact. energy: -0.043 local terms energy: -53.889543 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -3.881 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -245.532554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.532554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.532554 (E_RNA) where: Base-Base interactions energy: -155.291 where: short stacking energy: -75.236 Base-Backbone interact. energy: -0.022 local terms energy: -90.220056 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -196.664499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.664499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.664499 (E_RNA) where: Base-Base interactions energy: -126.767 where: short stacking energy: -55.571 Base-Backbone interact. energy: -0.953 local terms energy: -68.945111 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -11.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -219.787368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.787368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.787368 (E_RNA) where: Base-Base interactions energy: -136.278 where: short stacking energy: -60.025 Base-Backbone interact. energy: -0.616 local terms energy: -82.894033 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -203.564183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.564183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.564183 (E_RNA) where: Base-Base interactions energy: -131.137 where: short stacking energy: -59.918 Base-Backbone interact. energy: -0.292 local terms energy: -72.134906 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -167.355017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.355017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.355017 (E_RNA) where: Base-Base interactions energy: -105.391 where: short stacking energy: -50.862 Base-Backbone interact. energy: -0.148 local terms energy: -61.815820 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -10.092 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -10.764 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: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -158.043011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.043011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.043011 (E_RNA) where: Base-Base interactions energy: -98.415 where: short stacking energy: -39.953 Base-Backbone interact. energy: -0.062 local terms energy: -59.566142 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -9.666 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -156.085565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.085565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.085565 (E_RNA) where: Base-Base interactions energy: -92.658 where: short stacking energy: -44.327 Base-Backbone interact. energy: -1.559 local terms energy: -61.868537 where: bonds (distance) C4'-P energy: -8.867 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -12.481 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: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -116.600442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.600442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.600442 (E_RNA) where: Base-Base interactions energy: -62.717 where: short stacking energy: -36.164 Base-Backbone interact. energy: -0.039 local terms energy: -53.844484 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -10.491 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -4.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -84.467105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.467105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.467105 (E_RNA) where: Base-Base interactions energy: -30.951 where: short stacking energy: -26.755 Base-Backbone interact. energy: -0.515 local terms energy: -53.001060 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -2.248 tors. eta vs tors. theta energy: -1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -74.340457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.340457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.340457 (E_RNA) where: Base-Base interactions energy: -26.483 where: short stacking energy: -19.719 Base-Backbone interact. energy: -1.230 local terms energy: -46.627267 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -11.357 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: 443 Temperature: 0.900000 Total energy: -245.693541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.693541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.693541 (E_RNA) where: Base-Base interactions energy: -157.222 where: short stacking energy: -78.525 Base-Backbone interact. energy: -0.013 local terms energy: -88.459325 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -24.190 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: 443 Temperature: 0.950000 Total energy: -218.367944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.367944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.367944 (E_RNA) where: Base-Base interactions energy: -141.970 where: short stacking energy: -67.958 Base-Backbone interact. energy: -0.039 local terms energy: -76.358980 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -201.687731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.687731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.687731 (E_RNA) where: Base-Base interactions energy: -127.708 where: short stacking energy: -50.694 Base-Backbone interact. energy: -0.276 local terms energy: -73.703488 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -10.513 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: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -180.754108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.754108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.754108 (E_RNA) where: Base-Base interactions energy: -111.991 where: short stacking energy: -55.138 Base-Backbone interact. energy: -0.184 local terms energy: -68.578519 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -11.125 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: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -196.942710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.942710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.942710 (E_RNA) where: Base-Base interactions energy: -128.914 where: short stacking energy: -50.291 Base-Backbone interact. energy: 0.355 local terms energy: -68.384008 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -12.013 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: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -175.139159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.139159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.139159 (E_RNA) where: Base-Base interactions energy: -101.448 where: short stacking energy: -52.931 Base-Backbone interact. energy: -0.025 local terms energy: -73.666052 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -11.295 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: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -156.510086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.510086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.510086 (E_RNA) where: Base-Base interactions energy: -102.446 where: short stacking energy: -50.465 Base-Backbone interact. energy: 0.182 local terms energy: -54.246177 where: bonds (distance) C4'-P energy: -6.716 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -11.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -93.248687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.248687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.248687 (E_RNA) where: Base-Base interactions energy: -41.772 where: short stacking energy: -41.567 Base-Backbone interact. energy: -0.024 local terms energy: -51.452549 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -88.437675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.437675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.437675 (E_RNA) where: Base-Base interactions energy: -26.959 where: short stacking energy: -26.959 Base-Backbone interact. energy: -0.020 local terms energy: -61.458551 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -7.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -82.874735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.874735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.874735 (E_RNA) where: Base-Base interactions energy: -35.319 where: short stacking energy: -21.162 Base-Backbone interact. energy: -1.359 local terms energy: -46.196646 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: 3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -241.856433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.856433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.856433 (E_RNA) where: Base-Base interactions energy: -154.368 where: short stacking energy: -71.922 Base-Backbone interact. energy: -0.672 local terms energy: -86.815624 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -222.772545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.772545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.772545 (E_RNA) where: Base-Base interactions energy: -144.846 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.046 local terms energy: -77.880749 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -19.627 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -181.862127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.862127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.862127 (E_RNA) where: Base-Base interactions energy: -111.147 where: short stacking energy: -51.870 Base-Backbone interact. energy: 0.484 local terms energy: -71.199266 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -203.826877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.826877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.826877 (E_RNA) where: Base-Base interactions energy: -141.072 where: short stacking energy: -50.899 Base-Backbone interact. energy: -0.070 local terms energy: -62.684735 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -8.235 flat angles P-C4'-P energy: -11.306 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: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -187.017047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.017047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.017047 (E_RNA) where: Base-Base interactions energy: -114.816 where: short stacking energy: -59.500 Base-Backbone interact. energy: 0.331 local terms energy: -72.531624 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -205.269227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.269227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.269227 (E_RNA) where: Base-Base interactions energy: -143.224 where: short stacking energy: -54.771 Base-Backbone interact. energy: 0.435 local terms energy: -62.480741 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -10.844 flat angles C4'-P-C4' energy: -9.673 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -16.178 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -165.761410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.761410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.761410 (E_RNA) where: Base-Base interactions energy: -95.430 where: short stacking energy: -45.697 Base-Backbone interact. energy: -0.243 local terms energy: -70.089244 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -11.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -88.637892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.637892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.637892 (E_RNA) where: Base-Base interactions energy: -43.978 where: short stacking energy: -28.545 Base-Backbone interact. energy: -0.442 local terms energy: -44.218465 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -3.683 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: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -81.836069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.836069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.836069 (E_RNA) where: Base-Base interactions energy: -33.088 where: short stacking energy: -24.375 Base-Backbone interact. energy: -0.289 local terms energy: -48.458730 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -3.539 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: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -82.229744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.229744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.229744 (E_RNA) where: Base-Base interactions energy: -34.899 where: short stacking energy: -21.146 Base-Backbone interact. energy: -0.388 local terms energy: -46.943076 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -234.761663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.761663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.761663 (E_RNA) where: Base-Base interactions energy: -149.529 where: short stacking energy: -70.513 Base-Backbone interact. energy: -0.081 local terms energy: -85.151774 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -207.743079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.743079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.743079 (E_RNA) where: Base-Base interactions energy: -122.665 where: short stacking energy: -60.958 Base-Backbone interact. energy: -0.096 local terms energy: -84.982274 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -221.302925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.302925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.302925 (E_RNA) where: Base-Base interactions energy: -141.078 where: short stacking energy: -69.909 Base-Backbone interact. energy: -0.000 local terms energy: -80.225115 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -179.933476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.933476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.933476 (E_RNA) where: Base-Base interactions energy: -103.465 where: short stacking energy: -51.766 Base-Backbone interact. energy: -0.940 local terms energy: -75.528539 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -173.922565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.922565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.922565 (E_RNA) where: Base-Base interactions energy: -107.435 where: short stacking energy: -51.325 Base-Backbone interact. energy: -0.034 local terms energy: -66.453504 where: bonds (distance) C4'-P energy: -12.370 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -1.572 tors. eta vs tors. theta energy: -18.771 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: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -162.848952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.848952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.848952 (E_RNA) where: Base-Base interactions energy: -101.732 where: short stacking energy: -47.387 Base-Backbone interact. energy: -0.031 local terms energy: -61.086222 where: bonds (distance) C4'-P energy: -10.291 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -10.787 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: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -157.933284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.933284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.933284 (E_RNA) where: Base-Base interactions energy: -92.899 where: short stacking energy: -43.466 Base-Backbone interact. energy: -0.255 local terms energy: -64.778773 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -92.843776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.843776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.843776 (E_RNA) where: Base-Base interactions energy: -41.299 where: short stacking energy: -38.648 Base-Backbone interact. energy: 0.124 local terms energy: -51.668794 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -7.834 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -79.899111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.899111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.899111 (E_RNA) where: Base-Base interactions energy: -37.993 where: short stacking energy: -25.192 Base-Backbone interact. energy: 0.050 local terms energy: -41.956248 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -3.359 tors. eta vs tors. theta energy: 1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -82.418715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.418715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.418715 (E_RNA) where: Base-Base interactions energy: -21.800 where: short stacking energy: -21.800 Base-Backbone interact. energy: -0.100 local terms energy: -60.518943 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -0.904 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: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -238.409369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.409369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.409369 (E_RNA) where: Base-Base interactions energy: -146.083 where: short stacking energy: -77.102 Base-Backbone interact. energy: -0.002 local terms energy: -92.324770 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -206.486899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.486899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.486899 (E_RNA) where: Base-Base interactions energy: -127.577 where: short stacking energy: -53.482 Base-Backbone interact. energy: -0.191 local terms energy: -78.719238 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -8.477 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: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -216.146157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.146157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.146157 (E_RNA) where: Base-Base interactions energy: -134.159 where: short stacking energy: -64.481 Base-Backbone interact. energy: -0.019 local terms energy: -81.967428 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -190.242626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.242626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.242626 (E_RNA) where: Base-Base interactions energy: -122.721 where: short stacking energy: -54.801 Base-Backbone interact. energy: -0.022 local terms energy: -67.499871 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -172.295946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.295946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.295946 (E_RNA) where: Base-Base interactions energy: -113.571 where: short stacking energy: -55.106 Base-Backbone interact. energy: 3.249 local terms energy: -61.973226 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -173.343325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.343325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.343325 (E_RNA) where: Base-Base interactions energy: -112.443 where: short stacking energy: -44.905 Base-Backbone interact. energy: -0.127 local terms energy: -60.773764 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -7.070 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: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -92.584119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.584119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.584119 (E_RNA) where: Base-Base interactions energy: -30.398 where: short stacking energy: -27.772 Base-Backbone interact. energy: -1.155 local terms energy: -61.030665 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -11.634 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: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -172.585445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.585445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.585445 (E_RNA) where: Base-Base interactions energy: -109.065 where: short stacking energy: -62.082 Base-Backbone interact. energy: 0.026 local terms energy: -63.546977 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -17.319 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -82.630079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.630079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.630079 (E_RNA) where: Base-Base interactions energy: -33.960 where: short stacking energy: -33.960 Base-Backbone interact. energy: -0.506 local terms energy: -48.164186 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -3.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -77.262640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.262640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.262640 (E_RNA) where: Base-Base interactions energy: -22.210 where: short stacking energy: -15.281 Base-Backbone interact. energy: -0.356 local terms energy: -54.697111 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: 1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -227.722109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.722109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.722109 (E_RNA) where: Base-Base interactions energy: -146.635 where: short stacking energy: -72.230 Base-Backbone interact. energy: -0.011 local terms energy: -81.076176 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -221.496122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.496122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.496122 (E_RNA) where: Base-Base interactions energy: -140.494 where: short stacking energy: -64.901 Base-Backbone interact. energy: -0.153 local terms energy: -80.848740 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -20.185 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: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -204.999073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.999073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.999073 (E_RNA) where: Base-Base interactions energy: -143.213 where: short stacking energy: -59.002 Base-Backbone interact. energy: -0.838 local terms energy: -60.948004 where: bonds (distance) C4'-P energy: -9.600 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -180.335184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.335184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.335184 (E_RNA) where: Base-Base interactions energy: -108.290 where: short stacking energy: -44.068 Base-Backbone interact. energy: -0.135 local terms energy: -71.909658 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -12.698 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: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -167.438682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.438682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.438682 (E_RNA) where: Base-Base interactions energy: -93.883 where: short stacking energy: -47.084 Base-Backbone interact. energy: -0.055 local terms energy: -73.501405 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -11.022 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: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -174.176346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.176346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.176346 (E_RNA) where: Base-Base interactions energy: -103.622 where: short stacking energy: -54.170 Base-Backbone interact. energy: -0.009 local terms energy: -70.545336 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -92.908558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.908558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.908558 (E_RNA) where: Base-Base interactions energy: -35.896 where: short stacking energy: -32.695 Base-Backbone interact. energy: -0.395 local terms energy: -56.617331 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -149.275278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.275278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.275278 (E_RNA) where: Base-Base interactions energy: -92.697 where: short stacking energy: -40.306 Base-Backbone interact. energy: -0.170 local terms energy: -56.408686 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -11.938 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -89.352607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.352607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.352607 (E_RNA) where: Base-Base interactions energy: -33.443 where: short stacking energy: -33.443 Base-Backbone interact. energy: -0.129 local terms energy: -55.780676 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -73.334875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.334875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.334875 (E_RNA) where: Base-Base interactions energy: -30.619 where: short stacking energy: -21.868 Base-Backbone interact. energy: -0.200 local terms energy: -42.515096 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -2.354 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -234.955415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.955415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.955415 (E_RNA) where: Base-Base interactions energy: -148.034 where: short stacking energy: -69.782 Base-Backbone interact. energy: -0.002 local terms energy: -86.919458 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -21.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -229.104148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.104148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.104148 (E_RNA) where: Base-Base interactions energy: -143.450 where: short stacking energy: -72.136 Base-Backbone interact. energy: -0.304 local terms energy: -85.350239 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -201.893019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.893019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.893019 (E_RNA) where: Base-Base interactions energy: -122.425 where: short stacking energy: -53.707 Base-Backbone interact. energy: 0.511 local terms energy: -79.979567 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -178.375579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.375579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.375579 (E_RNA) where: Base-Base interactions energy: -105.856 where: short stacking energy: -55.357 Base-Backbone interact. energy: -0.051 local terms energy: -72.468914 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -185.350102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.350102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.350102 (E_RNA) where: Base-Base interactions energy: -112.563 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.005 local terms energy: -72.782275 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -13.093 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -176.488863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.488863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.488863 (E_RNA) where: Base-Base interactions energy: -109.714 where: short stacking energy: -48.426 Base-Backbone interact. energy: 0.749 local terms energy: -67.523891 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -13.621 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: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -156.538852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.538852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.538852 (E_RNA) where: Base-Base interactions energy: -90.391 where: short stacking energy: -51.365 Base-Backbone interact. energy: -0.091 local terms energy: -66.056189 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -8.965 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: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -99.255208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.255208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.255208 (E_RNA) where: Base-Base interactions energy: -41.501 where: short stacking energy: -27.895 Base-Backbone interact. energy: -0.224 local terms energy: -57.530260 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: 1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -89.307606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.307606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.307606 (E_RNA) where: Base-Base interactions energy: -30.483 where: short stacking energy: -29.879 Base-Backbone interact. energy: -0.012 local terms energy: -58.813033 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -6.494 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: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -76.246207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.246207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.246207 (E_RNA) where: Base-Base interactions energy: -24.160 where: short stacking energy: -24.039 Base-Backbone interact. energy: 0.950 local terms energy: -53.036857 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -3.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -231.227305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.227305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.227305 (E_RNA) where: Base-Base interactions energy: -148.325 where: short stacking energy: -73.553 Base-Backbone interact. energy: -0.001 local terms energy: -82.901322 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -200.752673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.752673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.752673 (E_RNA) where: Base-Base interactions energy: -128.891 where: short stacking energy: -62.697 Base-Backbone interact. energy: -0.304 local terms energy: -71.557856 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -224.579321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.579321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.579321 (E_RNA) where: Base-Base interactions energy: -143.802 where: short stacking energy: -70.959 Base-Backbone interact. energy: -0.014 local terms energy: -80.763159 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -183.734113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.734113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.734113 (E_RNA) where: Base-Base interactions energy: -113.615 where: short stacking energy: -52.282 Base-Backbone interact. energy: -0.353 local terms energy: -69.765969 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -9.134 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: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -176.625839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.625839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.625839 (E_RNA) where: Base-Base interactions energy: -97.543 where: short stacking energy: -52.621 Base-Backbone interact. energy: -0.072 local terms energy: -79.010569 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -18.775 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -175.626460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.626460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.626460 (E_RNA) where: Base-Base interactions energy: -112.605 where: short stacking energy: -50.250 Base-Backbone interact. energy: -0.101 local terms energy: -62.920361 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -11.554 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: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -150.322296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.322296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.322296 (E_RNA) where: Base-Base interactions energy: -93.540 where: short stacking energy: -40.248 Base-Backbone interact. energy: -0.261 local terms energy: -56.520904 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -8.637 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -102.177191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.177191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.177191 (E_RNA) where: Base-Base interactions energy: -35.847 where: short stacking energy: -35.847 Base-Backbone interact. energy: 0.146 local terms energy: -66.475474 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -78.277402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.277402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.277402 (E_RNA) where: Base-Base interactions energy: -30.990 where: short stacking energy: -25.946 Base-Backbone interact. energy: -0.077 local terms energy: -47.210159 where: bonds (distance) C4'-P energy: -9.658 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: 2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -83.170048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.170048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.170048 (E_RNA) where: Base-Base interactions energy: -36.885 where: short stacking energy: -35.008 Base-Backbone interact. energy: 0.807 local terms energy: -47.091361 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -215.541160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.541160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.541160 (E_RNA) where: Base-Base interactions energy: -137.294 where: short stacking energy: -60.681 Base-Backbone interact. energy: -0.334 local terms energy: -77.912615 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -225.395853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.395853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.395853 (E_RNA) where: Base-Base interactions energy: -143.593 where: short stacking energy: -61.095 Base-Backbone interact. energy: -0.110 local terms energy: -81.693247 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -216.087133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.087133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.087133 (E_RNA) where: Base-Base interactions energy: -141.432 where: short stacking energy: -65.522 Base-Backbone interact. energy: -0.004 local terms energy: -74.651239 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -15.683 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: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -209.116464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.116464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.116464 (E_RNA) where: Base-Base interactions energy: -135.441 where: short stacking energy: -62.822 Base-Backbone interact. energy: -0.017 local terms energy: -73.658994 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -16.132 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: 450 Temperature: 1.100000 Total energy: -194.798072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.798072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.798072 (E_RNA) where: Base-Base interactions energy: -115.536 where: short stacking energy: -58.420 Base-Backbone interact. energy: -0.030 local terms energy: -79.231842 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -203.884890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.884890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.884890 (E_RNA) where: Base-Base interactions energy: -138.407 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.240 local terms energy: -65.238589 where: bonds (distance) C4'-P energy: -10.018 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -170.622448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.622448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.622448 (E_RNA) where: Base-Base interactions energy: -106.264 where: short stacking energy: -43.186 Base-Backbone interact. energy: -0.080 local terms energy: -64.278064 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -103.242961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.242961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.242961 (E_RNA) where: Base-Base interactions energy: -42.060 where: short stacking energy: -42.060 Base-Backbone interact. energy: -0.024 local terms energy: -61.158745 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -87.523256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.523256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.523256 (E_RNA) where: Base-Base interactions energy: -26.566 where: short stacking energy: -21.927 Base-Backbone interact. energy: 0.496 local terms energy: -61.452726 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -84.351903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.351903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.351903 (E_RNA) where: Base-Base interactions energy: -30.226 where: short stacking energy: -24.710 Base-Backbone interact. energy: 0.774 local terms energy: -54.899744 where: bonds (distance) C4'-P energy: -6.423 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -218.434525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.434525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.434525 (E_RNA) where: Base-Base interactions energy: -141.279 where: short stacking energy: -74.641 Base-Backbone interact. energy: -0.134 local terms energy: -77.022019 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -234.596118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.596118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.596118 (E_RNA) where: Base-Base interactions energy: -144.473 where: short stacking energy: -70.390 Base-Backbone interact. energy: -0.002 local terms energy: -90.120725 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -191.442299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.442299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.442299 (E_RNA) where: Base-Base interactions energy: -115.607 where: short stacking energy: -49.158 Base-Backbone interact. energy: -0.067 local terms energy: -75.768034 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -220.883600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.883600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.883600 (E_RNA) where: Base-Base interactions energy: -144.235 where: short stacking energy: -61.091 Base-Backbone interact. energy: -0.099 local terms energy: -76.550034 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -183.365579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.365579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.365579 (E_RNA) where: Base-Base interactions energy: -119.222 where: short stacking energy: -52.577 Base-Backbone interact. energy: -0.386 local terms energy: -63.758034 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -194.841252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.841252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.841252 (E_RNA) where: Base-Base interactions energy: -122.906 where: short stacking energy: -57.552 Base-Backbone interact. energy: -0.124 local terms energy: -71.811758 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -167.349478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.349478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.349478 (E_RNA) where: Base-Base interactions energy: -95.940 where: short stacking energy: -45.922 Base-Backbone interact. energy: -0.117 local terms energy: -71.292920 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -85.549430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.549430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.549430 (E_RNA) where: Base-Base interactions energy: -30.559 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.085 local terms energy: -54.904812 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -6.448 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: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -84.110214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.110214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.110214 (E_RNA) where: Base-Base interactions energy: -31.731 where: short stacking energy: -31.731 Base-Backbone interact. energy: -0.273 local terms energy: -52.106901 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -12.622 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: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -83.366448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.366448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.366448 (E_RNA) where: Base-Base interactions energy: -28.876 where: short stacking energy: -22.865 Base-Backbone interact. energy: -0.215 local terms energy: -54.275641 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -8.943 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: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -244.476181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.476181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.476181 (E_RNA) where: Base-Base interactions energy: -153.736 where: short stacking energy: -78.972 Base-Backbone interact. energy: -0.002 local terms energy: -90.738130 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -204.881234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.881234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.881234 (E_RNA) where: Base-Base interactions energy: -126.655 where: short stacking energy: -57.890 Base-Backbone interact. energy: -1.467 local terms energy: -76.758785 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -217.879499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.879499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.879499 (E_RNA) where: Base-Base interactions energy: -143.477 where: short stacking energy: -60.805 Base-Backbone interact. energy: -0.136 local terms energy: -74.266514 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -181.293505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.293505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.293505 (E_RNA) where: Base-Base interactions energy: -116.228 where: short stacking energy: -51.540 Base-Backbone interact. energy: -0.082 local terms energy: -64.984082 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -9.255 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: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -201.091810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.091810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.091810 (E_RNA) where: Base-Base interactions energy: -138.381 where: short stacking energy: -65.899 Base-Backbone interact. energy: -0.004 local terms energy: -62.706675 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -19.797 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: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -180.034302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.034302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.034302 (E_RNA) where: Base-Base interactions energy: -110.541 where: short stacking energy: -54.678 Base-Backbone interact. energy: -0.031 local terms energy: -69.462525 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -10.892 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -158.770261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.770261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.770261 (E_RNA) where: Base-Base interactions energy: -100.892 where: short stacking energy: -42.842 Base-Backbone interact. energy: -0.137 local terms energy: -57.741370 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -11.603 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: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -84.138009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.138009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.138009 (E_RNA) where: Base-Base interactions energy: -29.848 where: short stacking energy: -28.831 Base-Backbone interact. energy: -0.297 local terms energy: -53.992908 where: bonds (distance) C4'-P energy: -7.817 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -13.002 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: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -87.551742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.551742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.551742 (E_RNA) where: Base-Base interactions energy: -33.271 where: short stacking energy: -33.271 Base-Backbone interact. energy: -0.098 local terms energy: -54.181837 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -82.941039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.941039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.941039 (E_RNA) where: Base-Base interactions energy: -33.664 where: short stacking energy: -33.331 Base-Backbone interact. energy: 4.493 local terms energy: -53.770096 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -10.617 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: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -240.070289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.070289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.070289 (E_RNA) where: Base-Base interactions energy: -154.622 where: short stacking energy: -77.470 Base-Backbone interact. energy: -0.001 local terms energy: -85.446586 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -26.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -220.867693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.867693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.867693 (E_RNA) where: Base-Base interactions energy: -141.015 where: short stacking energy: -66.155 Base-Backbone interact. energy: -0.078 local terms energy: -79.774367 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -181.228608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.228608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.228608 (E_RNA) where: Base-Base interactions energy: -108.178 where: short stacking energy: -47.525 Base-Backbone interact. energy: -0.220 local terms energy: -72.830430 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -14.011 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: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -210.549516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.549516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.549516 (E_RNA) where: Base-Base interactions energy: -135.064 where: short stacking energy: -60.378 Base-Backbone interact. energy: -0.040 local terms energy: -75.445990 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -15.035 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: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -173.148110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.148110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.148110 (E_RNA) where: Base-Base interactions energy: -101.146 where: short stacking energy: -47.368 Base-Backbone interact. energy: -0.013 local terms energy: -71.988637 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -12.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -164.779060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.779060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.779060 (E_RNA) where: Base-Base interactions energy: -102.650 where: short stacking energy: -48.458 Base-Backbone interact. energy: 2.262 local terms energy: -64.390953 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -159.174521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.174521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.174521 (E_RNA) where: Base-Base interactions energy: -97.026 where: short stacking energy: -44.058 Base-Backbone interact. energy: 0.399 local terms energy: -62.547464 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -9.258 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -98.196901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.196901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.196901 (E_RNA) where: Base-Base interactions energy: -42.674 where: short stacking energy: -33.051 Base-Backbone interact. energy: -0.359 local terms energy: -55.163828 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -2.510 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: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -82.801673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.801673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.801673 (E_RNA) where: Base-Base interactions energy: -34.185 where: short stacking energy: -21.485 Base-Backbone interact. energy: -0.070 local terms energy: -48.546118 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -80.760056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.760056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.760056 (E_RNA) where: Base-Base interactions energy: -25.295 where: short stacking energy: -25.259 Base-Backbone interact. energy: -0.006 local terms energy: -55.458513 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -5.491 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: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -243.915758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.915758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.915758 (E_RNA) where: Base-Base interactions energy: -158.941 where: short stacking energy: -76.200 Base-Backbone interact. energy: -0.002 local terms energy: -84.973583 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -235.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.491181 (E_RNA) where: Base-Base interactions energy: -153.484 where: short stacking energy: -64.632 Base-Backbone interact. energy: 0.096 local terms energy: -82.102916 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -216.772785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.772785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.772785 (E_RNA) where: Base-Base interactions energy: -140.628 where: short stacking energy: -65.587 Base-Backbone interact. energy: 0.695 local terms energy: -76.839968 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -195.165451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.165451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.165451 (E_RNA) where: Base-Base interactions energy: -113.789 where: short stacking energy: -50.130 Base-Backbone interact. energy: -0.162 local terms energy: -81.215032 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -11.599 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: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -175.682124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.682124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.682124 (E_RNA) where: Base-Base interactions energy: -111.327 where: short stacking energy: -48.883 Base-Backbone interact. energy: -0.002 local terms energy: -64.353630 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -2.751 tors. eta vs tors. theta energy: -15.735 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: 454 Temperature: 1.150000 Total energy: -167.588645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.588645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.588645 (E_RNA) where: Base-Base interactions energy: -105.150 where: short stacking energy: -56.335 Base-Backbone interact. energy: -0.708 local terms energy: -61.730305 where: bonds (distance) C4'-P energy: -6.644 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -15.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -168.847903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.847903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.847903 (E_RNA) where: Base-Base interactions energy: -106.027 where: short stacking energy: -51.067 Base-Backbone interact. energy: -0.711 local terms energy: -62.109490 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -10.306 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -9.395 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: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -88.827372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.827372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.827372 (E_RNA) where: Base-Base interactions energy: -34.964 where: short stacking energy: -28.290 Base-Backbone interact. energy: -0.281 local terms energy: -53.581846 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -90.626056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.626056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.626056 (E_RNA) where: Base-Base interactions energy: -34.554 where: short stacking energy: -23.759 Base-Backbone interact. energy: -0.122 local terms energy: -55.949503 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -83.833372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.833372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.833372 (E_RNA) where: Base-Base interactions energy: -33.520 where: short stacking energy: -28.158 Base-Backbone interact. energy: -1.530 local terms energy: -48.782767 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: 1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -238.454399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.454399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.454399 (E_RNA) where: Base-Base interactions energy: -160.832 where: short stacking energy: -71.588 Base-Backbone interact. energy: -0.002 local terms energy: -77.621103 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -233.606159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.606159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.606159 (E_RNA) where: Base-Base interactions energy: -150.148 where: short stacking energy: -75.271 Base-Backbone interact. energy: -0.011 local terms energy: -83.446724 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -210.540968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.540968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.540968 (E_RNA) where: Base-Base interactions energy: -131.837 where: short stacking energy: -66.242 Base-Backbone interact. energy: -0.241 local terms energy: -78.462683 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -167.719142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.719142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.719142 (E_RNA) where: Base-Base interactions energy: -98.338 where: short stacking energy: -50.762 Base-Backbone interact. energy: -0.136 local terms energy: -69.245000 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -163.692591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.692591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.692591 (E_RNA) where: Base-Base interactions energy: -97.025 where: short stacking energy: -45.841 Base-Backbone interact. energy: -0.134 local terms energy: -66.533486 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -8.850 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: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -174.580223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.580223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.580223 (E_RNA) where: Base-Base interactions energy: -112.745 where: short stacking energy: -49.131 Base-Backbone interact. energy: -0.046 local terms energy: -61.789587 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -157.317450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.317450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.317450 (E_RNA) where: Base-Base interactions energy: -95.761 where: short stacking energy: -45.836 Base-Backbone interact. energy: -0.240 local terms energy: -61.316026 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -102.414857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.414857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.414857 (E_RNA) where: Base-Base interactions energy: -51.234 where: short stacking energy: -35.123 Base-Backbone interact. energy: -0.101 local terms energy: -51.079685 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -10.992 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -79.413090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.413090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.413090 (E_RNA) where: Base-Base interactions energy: -28.727 where: short stacking energy: -27.468 Base-Backbone interact. energy: -0.143 local terms energy: -50.543282 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: 1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -84.163006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.163006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.163006 (E_RNA) where: Base-Base interactions energy: -40.093 where: short stacking energy: -35.793 Base-Backbone interact. energy: 0.179 local terms energy: -44.248701 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -9.587 flat angles C4'-P-C4' energy: -7.218 flat angles P-C4'-P energy: -11.960 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: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -232.175978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.175978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.175978 (E_RNA) where: Base-Base interactions energy: -148.270 where: short stacking energy: -71.592 Base-Backbone interact. energy: -0.004 local terms energy: -83.901879 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -241.496424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.496424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.496424 (E_RNA) where: Base-Base interactions energy: -156.011 where: short stacking energy: -79.293 Base-Backbone interact. energy: -0.043 local terms energy: -85.442670 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -175.462281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.462281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.462281 (E_RNA) where: Base-Base interactions energy: -100.302 where: short stacking energy: -55.513 Base-Backbone interact. energy: -0.127 local terms energy: -75.033214 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -11.614 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: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -195.868597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.868597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.868597 (E_RNA) where: Base-Base interactions energy: -127.193 where: short stacking energy: -52.691 Base-Backbone interact. energy: -1.225 local terms energy: -67.450829 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -14.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -170.764639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.764639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.764639 (E_RNA) where: Base-Base interactions energy: -106.764 where: short stacking energy: -46.640 Base-Backbone interact. energy: -0.015 local terms energy: -63.985389 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -174.037498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.037498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.037498 (E_RNA) where: Base-Base interactions energy: -99.076 where: short stacking energy: -51.867 Base-Backbone interact. energy: 0.473 local terms energy: -75.434588 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -160.342572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.342572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.342572 (E_RNA) where: Base-Base interactions energy: -91.922 where: short stacking energy: -43.142 Base-Backbone interact. energy: -0.032 local terms energy: -68.388505 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -83.509772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.509772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.509772 (E_RNA) where: Base-Base interactions energy: -28.919 where: short stacking energy: -25.161 Base-Backbone interact. energy: 0.139 local terms energy: -54.729697 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -10.090 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -82.088333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.088333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.088333 (E_RNA) where: Base-Base interactions energy: -23.729 where: short stacking energy: -23.460 Base-Backbone interact. energy: 2.149 local terms energy: -60.508113 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -97.513477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.513477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.513477 (E_RNA) where: Base-Base interactions energy: -48.706 where: short stacking energy: -21.105 Base-Backbone interact. energy: 0.275 local terms energy: -49.082413 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -246.626782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.626782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.626782 (E_RNA) where: Base-Base interactions energy: -161.425 where: short stacking energy: -79.075 Base-Backbone interact. energy: 1.120 local terms energy: -86.322080 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -235.581294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.581294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.581294 (E_RNA) where: Base-Base interactions energy: -149.838 where: short stacking energy: -72.473 Base-Backbone interact. energy: -0.000 local terms energy: -85.742993 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -171.509916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.509916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.509916 (E_RNA) where: Base-Base interactions energy: -103.019 where: short stacking energy: -59.062 Base-Backbone interact. energy: -0.043 local terms energy: -68.447262 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -212.137677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.137677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.137677 (E_RNA) where: Base-Base interactions energy: -135.339 where: short stacking energy: -67.468 Base-Backbone interact. energy: -0.002 local terms energy: -76.796717 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -161.399258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.399258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.399258 (E_RNA) where: Base-Base interactions energy: -93.345 where: short stacking energy: -47.380 Base-Backbone interact. energy: 3.864 local terms energy: -71.918507 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -12.006 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: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -178.211622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.211622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.211622 (E_RNA) where: Base-Base interactions energy: -105.772 where: short stacking energy: -56.700 Base-Backbone interact. energy: -0.316 local terms energy: -72.124322 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -9.023 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: 457 Temperature: 1.200000 Total energy: -175.461232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.461232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.461232 (E_RNA) where: Base-Base interactions energy: -102.960 where: short stacking energy: -53.798 Base-Backbone interact. energy: -0.101 local terms energy: -72.400891 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -10.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -145.350199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.350199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.350199 (E_RNA) where: Base-Base interactions energy: -87.219 where: short stacking energy: -43.431 Base-Backbone interact. energy: -0.003 local terms energy: -58.128343 where: bonds (distance) C4'-P energy: -10.408 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -85.027370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.027370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.027370 (E_RNA) where: Base-Base interactions energy: -33.730 where: short stacking energy: -22.457 Base-Backbone interact. energy: -0.547 local terms energy: -50.750265 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -87.100288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.100288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.100288 (E_RNA) where: Base-Base interactions energy: -26.792 where: short stacking energy: -25.485 Base-Backbone interact. energy: -0.184 local terms energy: -60.123706 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -243.584303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.584303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.584303 (E_RNA) where: Base-Base interactions energy: -157.440 where: short stacking energy: -79.080 Base-Backbone interact. energy: 0.054 local terms energy: -86.197652 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -228.659283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.659283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.659283 (E_RNA) where: Base-Base interactions energy: -145.250 where: short stacking energy: -72.117 Base-Backbone interact. energy: -0.008 local terms energy: -83.401723 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -21.833 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -212.289884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.289884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.289884 (E_RNA) where: Base-Base interactions energy: -135.640 where: short stacking energy: -63.131 Base-Backbone interact. energy: -0.019 local terms energy: -76.631222 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -185.422539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.422539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.422539 (E_RNA) where: Base-Base interactions energy: -125.617 where: short stacking energy: -46.966 Base-Backbone interact. energy: -0.260 local terms energy: -59.545909 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -185.807804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.807804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.807804 (E_RNA) where: Base-Base interactions energy: -114.854 where: short stacking energy: -53.893 Base-Backbone interact. energy: 1.584 local terms energy: -72.538189 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -8.118 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: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -169.430852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.430852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.430852 (E_RNA) where: Base-Base interactions energy: -109.927 where: short stacking energy: -37.621 Base-Backbone interact. energy: -0.310 local terms energy: -59.194028 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -156.212950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.212950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.212950 (E_RNA) where: Base-Base interactions energy: -99.137 where: short stacking energy: -44.794 Base-Backbone interact. energy: 0.281 local terms energy: -57.357255 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -147.124113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.124113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.124113 (E_RNA) where: Base-Base interactions energy: -93.699 where: short stacking energy: -36.872 Base-Backbone interact. energy: -0.257 local terms energy: -53.168331 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -3.834 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -85.714759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.714759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.714759 (E_RNA) where: Base-Base interactions energy: -45.771 where: short stacking energy: -26.909 Base-Backbone interact. energy: -0.172 local terms energy: -39.772279 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -4.692 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: 1.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -83.766589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.766589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.766589 (E_RNA) where: Base-Base interactions energy: -25.318 where: short stacking energy: -25.318 Base-Backbone interact. energy: -0.212 local terms energy: -58.236111 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -8.220 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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -224.645585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.645585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.645585 (E_RNA) where: Base-Base interactions energy: -142.060 where: short stacking energy: -62.337 Base-Backbone interact. energy: -0.084 local terms energy: -82.501547 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -220.792880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.792880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.792880 (E_RNA) where: Base-Base interactions energy: -138.340 where: short stacking energy: -61.254 Base-Backbone interact. energy: -0.340 local terms energy: -82.112965 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -237.459848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.459848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.459848 (E_RNA) where: Base-Base interactions energy: -152.226 where: short stacking energy: -80.148 Base-Backbone interact. energy: -0.008 local terms energy: -85.226799 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -187.186673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.186673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.186673 (E_RNA) where: Base-Base interactions energy: -110.678 where: short stacking energy: -46.891 Base-Backbone interact. energy: -0.084 local terms energy: -76.424820 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -187.842951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.842951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.842951 (E_RNA) where: Base-Base interactions energy: -127.159 where: short stacking energy: -48.078 Base-Backbone interact. energy: -0.098 local terms energy: -60.585323 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -3.441 tors. eta vs tors. theta energy: -6.176 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: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -158.548112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.548112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.548112 (E_RNA) where: Base-Base interactions energy: -91.237 where: short stacking energy: -44.762 Base-Backbone interact. energy: -0.004 local terms energy: -67.307161 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -165.836442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.836442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.836442 (E_RNA) where: Base-Base interactions energy: -96.561 where: short stacking energy: -42.820 Base-Backbone interact. energy: -0.108 local terms energy: -69.166698 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -164.187662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.187662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.187662 (E_RNA) where: Base-Base interactions energy: -103.324 where: short stacking energy: -53.303 Base-Backbone interact. energy: -0.343 local terms energy: -60.521499 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -7.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -85.010097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.010097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.010097 (E_RNA) where: Base-Base interactions energy: -44.276 where: short stacking energy: -32.458 Base-Backbone interact. energy: -0.106 local terms energy: -40.628745 where: bonds (distance) C4'-P energy: -8.267 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -5.012 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -89.784846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.784846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.784846 (E_RNA) where: Base-Base interactions energy: -38.381 where: short stacking energy: -26.194 Base-Backbone interact. energy: 0.243 local terms energy: -51.646833 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -8.416 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: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -238.932401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.932401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.932401 (E_RNA) where: Base-Base interactions energy: -161.163 where: short stacking energy: -78.635 Base-Backbone interact. energy: -0.006 local terms energy: -77.763137 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -224.911145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.911145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.911145 (E_RNA) where: Base-Base interactions energy: -143.244 where: short stacking energy: -61.536 Base-Backbone interact. energy: -0.099 local terms energy: -81.568955 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -13.020 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: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -233.355275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.355275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.355275 (E_RNA) where: Base-Base interactions energy: -153.120 where: short stacking energy: -73.868 Base-Backbone interact. energy: 0.120 local terms energy: -80.355548 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -22.783 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: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -186.985373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.985373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.985373 (E_RNA) where: Base-Base interactions energy: -114.754 where: short stacking energy: -52.428 Base-Backbone interact. energy: 0.514 local terms energy: -72.745215 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -15.238 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: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -174.358284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.358284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.358284 (E_RNA) where: Base-Base interactions energy: -112.275 where: short stacking energy: -49.078 Base-Backbone interact. energy: -0.151 local terms energy: -61.933020 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -10.713 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: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -157.396700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.396700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.396700 (E_RNA) where: Base-Base interactions energy: -101.062 where: short stacking energy: -40.928 Base-Backbone interact. energy: -0.177 local terms energy: -56.157874 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -6.790 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -158.004908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.004908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.004908 (E_RNA) where: Base-Base interactions energy: -87.800 where: short stacking energy: -43.907 Base-Backbone interact. energy: 0.239 local terms energy: -70.443107 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -9.923 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: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -168.756484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.756484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.756484 (E_RNA) where: Base-Base interactions energy: -112.720 where: short stacking energy: -46.672 Base-Backbone interact. energy: -0.635 local terms energy: -55.400818 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -2.658 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: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -98.213614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.213614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.213614 (E_RNA) where: Base-Base interactions energy: -34.053 where: short stacking energy: -34.037 Base-Backbone interact. energy: 2.255 local terms energy: -66.415546 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -10.138 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: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -84.710118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.710118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.710118 (E_RNA) where: Base-Base interactions energy: -34.119 where: short stacking energy: -18.912 Base-Backbone interact. energy: -0.144 local terms energy: -50.447034 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -11.246 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -5.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -239.346166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.346166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.346166 (E_RNA) where: Base-Base interactions energy: -153.982 where: short stacking energy: -67.159 Base-Backbone interact. energy: -0.031 local terms energy: -85.333250 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -227.037306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.037306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.037306 (E_RNA) where: Base-Base interactions energy: -147.116 where: short stacking energy: -75.894 Base-Backbone interact. energy: -0.004 local terms energy: -79.916851 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -224.593514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.593514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.593514 (E_RNA) where: Base-Base interactions energy: -145.956 where: short stacking energy: -70.575 Base-Backbone interact. energy: -0.002 local terms energy: -78.635389 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -172.653094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.653094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.653094 (E_RNA) where: Base-Base interactions energy: -100.861 where: short stacking energy: -49.819 Base-Backbone interact. energy: -0.085 local terms energy: -71.707531 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -176.162495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.162495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.162495 (E_RNA) where: Base-Base interactions energy: -107.789 where: short stacking energy: -49.454 Base-Backbone interact. energy: -0.330 local terms energy: -68.043483 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -168.957207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.957207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.957207 (E_RNA) where: Base-Base interactions energy: -100.309 where: short stacking energy: -49.995 Base-Backbone interact. energy: -0.641 local terms energy: -68.007363 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -159.899216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.899216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.899216 (E_RNA) where: Base-Base interactions energy: -94.999 where: short stacking energy: -40.604 Base-Backbone interact. energy: -0.340 local terms energy: -64.560925 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -158.127349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.127349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.127349 (E_RNA) where: Base-Base interactions energy: -93.489 where: short stacking energy: -44.040 Base-Backbone interact. energy: -0.514 local terms energy: -64.124732 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 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: -28.976 where: short stacking energy: -27.704 Base-Backbone interact. energy: -0.575 local terms energy: -51.557161 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -6.102 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -77.723148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.723148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.723148 (E_RNA) where: Base-Base interactions energy: -24.904 where: short stacking energy: -24.904 Base-Backbone interact. energy: -0.730 local terms energy: -52.088184 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -238.273919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.273919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.273919 (E_RNA) where: Base-Base interactions energy: -150.760 where: short stacking energy: -79.469 Base-Backbone interact. energy: -0.448 local terms energy: -87.066733 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -25.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -227.701832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.701832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.701832 (E_RNA) where: Base-Base interactions energy: -145.383 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.005 local terms energy: -82.314266 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -21.004 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: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -232.570825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.570825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.570825 (E_RNA) where: Base-Base interactions energy: -153.280 where: short stacking energy: -72.216 Base-Backbone interact. energy: -0.001 local terms energy: -79.289966 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -10.735 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -23.917 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: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -180.252188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.252188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.252188 (E_RNA) where: Base-Base interactions energy: -116.640 where: short stacking energy: -53.885 Base-Backbone interact. energy: -0.038 local terms energy: -63.573805 where: bonds (distance) C4'-P energy: -9.376 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -169.171026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.171026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.171026 (E_RNA) where: Base-Base interactions energy: -104.361 where: short stacking energy: -52.978 Base-Backbone interact. energy: -0.121 local terms energy: -64.689135 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -11.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -167.337825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.337825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.337825 (E_RNA) where: Base-Base interactions energy: -99.314 where: short stacking energy: -49.056 Base-Backbone interact. energy: 0.204 local terms energy: -68.227667 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -171.707711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.707711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.707711 (E_RNA) where: Base-Base interactions energy: -117.423 where: short stacking energy: -60.682 Base-Backbone interact. energy: 0.671 local terms energy: -54.955889 where: bonds (distance) C4'-P energy: -4.953 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -10.586 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: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -155.216251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.216251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.216251 (E_RNA) where: Base-Base interactions energy: -92.665 where: short stacking energy: -37.897 Base-Backbone interact. energy: -0.845 local terms energy: -61.705932 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -9.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -91.663918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.663918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.663918 (E_RNA) where: Base-Base interactions energy: -36.862 where: short stacking energy: -25.896 Base-Backbone interact. energy: -0.122 local terms energy: -54.679467 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -9.246 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: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -79.386748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.386748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.386748 (E_RNA) where: Base-Base interactions energy: -23.943 where: short stacking energy: -16.924 Base-Backbone interact. energy: -0.201 local terms energy: -55.242212 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -244.032565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.032565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.032565 (E_RNA) where: Base-Base interactions energy: -160.262 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.006 local terms energy: -83.764844 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -25.283 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: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -236.851703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.851703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.851703 (E_RNA) where: Base-Base interactions energy: -156.361 where: short stacking energy: -74.013 Base-Backbone interact. energy: -0.159 local terms energy: -80.331968 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -225.446964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.446964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.446964 (E_RNA) where: Base-Base interactions energy: -143.030 where: short stacking energy: -62.635 Base-Backbone interact. energy: -0.080 local terms energy: -82.336821 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -187.758577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.758577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.758577 (E_RNA) where: Base-Base interactions energy: -123.143 where: short stacking energy: -56.442 Base-Backbone interact. energy: 0.620 local terms energy: -65.235730 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -7.762 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: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -180.445583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.445583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.445583 (E_RNA) where: Base-Base interactions energy: -109.914 where: short stacking energy: -50.400 Base-Backbone interact. energy: -0.283 local terms energy: -70.248254 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -170.932774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.932774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.932774 (E_RNA) where: Base-Base interactions energy: -101.270 where: short stacking energy: -50.932 Base-Backbone interact. energy: -0.147 local terms energy: -69.515478 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -11.676 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: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -163.284838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.284838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.284838 (E_RNA) where: Base-Base interactions energy: -99.168 where: short stacking energy: -45.409 Base-Backbone interact. energy: -0.180 local terms energy: -63.936715 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -147.680670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.680670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.680670 (E_RNA) where: Base-Base interactions energy: -92.467 where: short stacking energy: -50.446 Base-Backbone interact. energy: -0.062 local terms energy: -55.151545 where: bonds (distance) C4'-P energy: -7.426 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -8.701 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -16.956 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -83.581251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.581251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.581251 (E_RNA) where: Base-Base interactions energy: -19.360 where: short stacking energy: -13.631 Base-Backbone interact. energy: -0.689 local terms energy: -63.532057 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -82.350856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.350856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.350856 (E_RNA) where: Base-Base interactions energy: -32.679 where: short stacking energy: -31.108 Base-Backbone interact. energy: -0.107 local terms energy: -49.564433 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: 1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -236.546683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.546683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.546683 (E_RNA) where: Base-Base interactions energy: -151.583 where: short stacking energy: -71.605 Base-Backbone interact. energy: -0.009 local terms energy: -84.954036 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -231.389718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.389718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.389718 (E_RNA) where: Base-Base interactions energy: -145.798 where: short stacking energy: -71.049 Base-Backbone interact. energy: -0.004 local terms energy: -85.588307 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -241.738511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.738511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.738511 (E_RNA) where: Base-Base interactions energy: -160.936 where: short stacking energy: -66.410 Base-Backbone interact. energy: -0.055 local terms energy: -80.747636 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -175.723503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.723503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.723503 (E_RNA) where: Base-Base interactions energy: -105.386 where: short stacking energy: -59.140 Base-Backbone interact. energy: -0.347 local terms energy: -69.990430 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -188.716463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.716463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.716463 (E_RNA) where: Base-Base interactions energy: -123.786 where: short stacking energy: -58.077 Base-Backbone interact. energy: -0.162 local terms energy: -64.768553 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -156.727986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.727986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.727986 (E_RNA) where: Base-Base interactions energy: -98.919 where: short stacking energy: -50.191 Base-Backbone interact. energy: -0.187 local terms energy: -57.621214 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -11.562 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: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -153.256766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.256766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.256766 (E_RNA) where: Base-Base interactions energy: -81.536 where: short stacking energy: -37.390 Base-Backbone interact. energy: -0.135 local terms energy: -71.585229 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -8.510 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: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -164.684473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.684473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.684473 (E_RNA) where: Base-Base interactions energy: -100.725 where: short stacking energy: -53.648 Base-Backbone interact. energy: -0.474 local terms energy: -63.484932 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -93.583296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.583296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.583296 (E_RNA) where: Base-Base interactions energy: -32.125 where: short stacking energy: -27.379 Base-Backbone interact. energy: -0.424 local terms energy: -61.034156 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -86.260483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.260483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.260483 (E_RNA) where: Base-Base interactions energy: -33.875 where: short stacking energy: -27.879 Base-Backbone interact. energy: -0.288 local terms energy: -52.097517 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -11.162 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -235.191838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.191838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.191838 (E_RNA) where: Base-Base interactions energy: -145.952 where: short stacking energy: -73.955 Base-Backbone interact. energy: -0.003 local terms energy: -89.237324 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -227.364773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.364773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.364773 (E_RNA) where: Base-Base interactions energy: -145.960 where: short stacking energy: -61.075 Base-Backbone interact. energy: -0.158 local terms energy: -81.246026 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -232.579207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.579207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.579207 (E_RNA) where: Base-Base interactions energy: -154.450 where: short stacking energy: -65.412 Base-Backbone interact. energy: -0.060 local terms energy: -78.069605 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -154.989760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.989760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.989760 (E_RNA) where: Base-Base interactions energy: -99.977 where: short stacking energy: -46.440 Base-Backbone interact. energy: -0.140 local terms energy: -54.872695 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -10.624 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -5.980 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: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -160.973191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.973191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.973191 (E_RNA) where: Base-Base interactions energy: -102.592 where: short stacking energy: -50.234 Base-Backbone interact. energy: 1.613 local terms energy: -59.994445 where: bonds (distance) C4'-P energy: -9.522 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -162.217453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.217453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.217453 (E_RNA) where: Base-Base interactions energy: -95.957 where: short stacking energy: -43.215 Base-Backbone interact. energy: 0.766 local terms energy: -67.025694 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -14.482 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: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -156.571736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.571736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.571736 (E_RNA) where: Base-Base interactions energy: -95.362 where: short stacking energy: -36.888 Base-Backbone interact. energy: 0.684 local terms energy: -61.893734 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -156.922762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.922762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.922762 (E_RNA) where: Base-Base interactions energy: -98.587 where: short stacking energy: -48.000 Base-Backbone interact. energy: -0.275 local terms energy: -58.060772 where: bonds (distance) C4'-P energy: -9.211 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -85.005801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.005801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.005801 (E_RNA) where: Base-Base interactions energy: -21.553 where: short stacking energy: -18.751 Base-Backbone interact. energy: -0.147 local terms energy: -63.306364 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -83.865670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.865670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.865670 (E_RNA) where: Base-Base interactions energy: -36.209 where: short stacking energy: -31.257 Base-Backbone interact. energy: -0.255 local terms energy: -47.401027 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -2.980 tors. eta vs tors. theta energy: -2.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -233.405863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.405863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.405863 (E_RNA) where: Base-Base interactions energy: -153.423 where: short stacking energy: -70.579 Base-Backbone interact. energy: -0.013 local terms energy: -79.969971 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -229.869596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.869596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.869596 (E_RNA) where: Base-Base interactions energy: -153.285 where: short stacking energy: -75.616 Base-Backbone interact. energy: -0.001 local terms energy: -76.583488 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -173.992021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.992021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.992021 (E_RNA) where: Base-Base interactions energy: -100.337 where: short stacking energy: -57.354 Base-Backbone interact. energy: -0.230 local terms energy: -73.425112 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -214.583746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.583746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.583746 (E_RNA) where: Base-Base interactions energy: -138.361 where: short stacking energy: -54.686 Base-Backbone interact. energy: -0.096 local terms energy: -76.127261 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -169.888637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.888637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.888637 (E_RNA) where: Base-Base interactions energy: -111.685 where: short stacking energy: -51.892 Base-Backbone interact. energy: -0.129 local terms energy: -58.074108 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -182.394166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.394166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.394166 (E_RNA) where: Base-Base interactions energy: -117.700 where: short stacking energy: -52.564 Base-Backbone interact. energy: -0.120 local terms energy: -64.574873 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -17.345 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: 466 Temperature: 1.200000 Total energy: -165.603937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.603937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.603937 (E_RNA) where: Base-Base interactions energy: -107.687 where: short stacking energy: -42.555 Base-Backbone interact. energy: -0.637 local terms energy: -57.279636 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -149.227171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.227171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.227171 (E_RNA) where: Base-Base interactions energy: -88.012 where: short stacking energy: -36.226 Base-Backbone interact. energy: -0.200 local terms energy: -61.014655 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -8.718 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: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -83.931318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.931318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.931318 (E_RNA) where: Base-Base interactions energy: -26.316 where: short stacking energy: -22.006 Base-Backbone interact. energy: -0.021 local terms energy: -57.594071 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -3.509 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: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -75.000726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.000726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.000726 (E_RNA) where: Base-Base interactions energy: -24.729 where: short stacking energy: -20.685 Base-Backbone interact. energy: -0.245 local terms energy: -50.026154 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -235.506532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.506532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.506532 (E_RNA) where: Base-Base interactions energy: -155.049 where: short stacking energy: -68.683 Base-Backbone interact. energy: -0.193 local terms energy: -80.264769 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -227.341672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.341672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.341672 (E_RNA) where: Base-Base interactions energy: -146.609 where: short stacking energy: -68.913 Base-Backbone interact. energy: -0.102 local terms energy: -80.630578 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -193.835560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.835560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.835560 (E_RNA) where: Base-Base interactions energy: -130.339 where: short stacking energy: -63.078 Base-Backbone interact. energy: -0.286 local terms energy: -63.210804 where: bonds (distance) C4'-P energy: -4.869 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -220.892860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.892860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.892860 (E_RNA) where: Base-Base interactions energy: -145.324 where: short stacking energy: -67.239 Base-Backbone interact. energy: -0.193 local terms energy: -75.375497 where: bonds (distance) C4'-P energy: -8.891 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -20.409 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: 467 Temperature: 1.100000 Total energy: -171.181522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.181522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.181522 (E_RNA) where: Base-Base interactions energy: -102.823 where: short stacking energy: -42.823 Base-Backbone interact. energy: 0.512 local terms energy: -68.870384 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -179.219525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.219525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.219525 (E_RNA) where: Base-Base interactions energy: -110.779 where: short stacking energy: -48.963 Base-Backbone interact. energy: -0.029 local terms energy: -68.411451 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -156.651879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.651879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.651879 (E_RNA) where: Base-Base interactions energy: -95.627 where: short stacking energy: -50.096 Base-Backbone interact. energy: -0.154 local terms energy: -60.871314 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -10.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -142.319396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.319396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.319396 (E_RNA) where: Base-Base interactions energy: -82.009 where: short stacking energy: -34.963 Base-Backbone interact. energy: -0.150 local terms energy: -60.160094 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -6.438 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: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -104.142916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.142916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.142916 (E_RNA) where: Base-Base interactions energy: -52.794 where: short stacking energy: -34.713 Base-Backbone interact. energy: -1.018 local terms energy: -50.330600 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -7.374 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: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -76.403560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.403560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.403560 (E_RNA) where: Base-Base interactions energy: -31.302 where: short stacking energy: -16.403 Base-Backbone interact. energy: -0.207 local terms energy: -44.895496 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -4.859 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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -233.529662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.529662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.529662 (E_RNA) where: Base-Base interactions energy: -157.840 where: short stacking energy: -69.575 Base-Backbone interact. energy: -0.011 local terms energy: -75.678788 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -229.392860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.392860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.392860 (E_RNA) where: Base-Base interactions energy: -142.927 where: short stacking energy: -66.196 Base-Backbone interact. energy: -0.091 local terms energy: -86.375669 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -231.515187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.515187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.515187 (E_RNA) where: Base-Base interactions energy: -143.728 where: short stacking energy: -70.608 Base-Backbone interact. energy: -0.037 local terms energy: -87.749686 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -176.768536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.768536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.768536 (E_RNA) where: Base-Base interactions energy: -101.282 where: short stacking energy: -41.447 Base-Backbone interact. energy: -0.611 local terms energy: -74.875663 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -11.622 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: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -187.029377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.029377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.029377 (E_RNA) where: Base-Base interactions energy: -116.703 where: short stacking energy: -61.196 Base-Backbone interact. energy: 0.118 local terms energy: -70.444563 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -170.568176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.568176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.568176 (E_RNA) where: Base-Base interactions energy: -100.247 where: short stacking energy: -53.751 Base-Backbone interact. energy: -0.386 local terms energy: -69.935711 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -16.256 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -161.741380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.741380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.741380 (E_RNA) where: Base-Base interactions energy: -98.929 where: short stacking energy: -49.464 Base-Backbone interact. energy: -0.175 local terms energy: -62.637537 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -7.056 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -157.356612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.356612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.356612 (E_RNA) where: Base-Base interactions energy: -88.227 where: short stacking energy: -49.296 Base-Backbone interact. energy: -0.196 local terms energy: -68.932819 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -82.225060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.225060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.225060 (E_RNA) where: Base-Base interactions energy: -31.995 where: short stacking energy: -31.995 Base-Backbone interact. energy: -0.323 local terms energy: -49.906988 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -9.324 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -0.553 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: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -112.556399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.556399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.556399 (E_RNA) where: Base-Base interactions energy: -64.907 where: short stacking energy: -20.101 Base-Backbone interact. energy: 0.657 local terms energy: -48.306323 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -10.425 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -240.649183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.649183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.649183 (E_RNA) where: Base-Base interactions energy: -148.441 where: short stacking energy: -74.527 Base-Backbone interact. energy: -0.366 local terms energy: -91.842573 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -22.815 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -235.446799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.446799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.446799 (E_RNA) where: Base-Base interactions energy: -148.759 where: short stacking energy: -72.973 Base-Backbone interact. energy: -0.008 local terms energy: -86.679653 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -224.286598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.286598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.286598 (E_RNA) where: Base-Base interactions energy: -143.522 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.082 local terms energy: -80.682693 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -198.779166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.779166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.779166 (E_RNA) where: Base-Base interactions energy: -113.599 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.004 local terms energy: -85.175674 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -16.372 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: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -173.203833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.203833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.203833 (E_RNA) where: Base-Base interactions energy: -103.659 where: short stacking energy: -40.046 Base-Backbone interact. energy: -0.267 local terms energy: -69.278560 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -7.082 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: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -148.093163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.093163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.093163 (E_RNA) where: Base-Base interactions energy: -96.869 where: short stacking energy: -47.434 Base-Backbone interact. energy: -1.653 local terms energy: -49.570665 where: bonds (distance) C4'-P energy: -9.098 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -155.920969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.920969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.920969 (E_RNA) where: Base-Base interactions energy: -98.932 where: short stacking energy: -38.591 Base-Backbone interact. energy: -0.046 local terms energy: -56.943109 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -8.846 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: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -143.893957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.893957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.893957 (E_RNA) where: Base-Base interactions energy: -85.036 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.297 local terms energy: -58.560625 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -80.518237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.518237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.518237 (E_RNA) where: Base-Base interactions energy: -25.962 where: short stacking energy: -25.048 Base-Backbone interact. energy: -0.075 local terms energy: -54.481169 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -0.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -74.493550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.493550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.493550 (E_RNA) where: Base-Base interactions energy: -21.665 where: short stacking energy: -21.665 Base-Backbone interact. energy: -0.580 local terms energy: -52.248995 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -238.377005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.377005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.377005 (E_RNA) where: Base-Base interactions energy: -154.313 where: short stacking energy: -76.225 Base-Backbone interact. energy: -0.000 local terms energy: -84.064078 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -233.967537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.967537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.967537 (E_RNA) where: Base-Base interactions energy: -158.056 where: short stacking energy: -71.394 Base-Backbone interact. energy: 0.611 local terms energy: -76.522828 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -205.973310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.973310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.973310 (E_RNA) where: Base-Base interactions energy: -133.422 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.093 local terms energy: -72.458729 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -15.050 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: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -213.413309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.413309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.413309 (E_RNA) where: Base-Base interactions energy: -141.397 where: short stacking energy: -65.259 Base-Backbone interact. energy: -0.003 local terms energy: -72.012734 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -8.390 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -189.755860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.755860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.755860 (E_RNA) where: Base-Base interactions energy: -125.376 where: short stacking energy: -58.179 Base-Backbone interact. energy: 3.085 local terms energy: -67.465228 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -12.344 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -170.632804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.632804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.632804 (E_RNA) where: Base-Base interactions energy: -115.011 where: short stacking energy: -52.617 Base-Backbone interact. energy: -0.055 local terms energy: -55.566488 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -8.254 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: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -147.002811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.002811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.002811 (E_RNA) where: Base-Base interactions energy: -92.489 where: short stacking energy: -46.518 Base-Backbone interact. energy: -0.289 local terms energy: -54.225027 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -2.991 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: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -154.074635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.074635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.074635 (E_RNA) where: Base-Base interactions energy: -95.037 where: short stacking energy: -40.387 Base-Backbone interact. energy: -0.173 local terms energy: -58.864012 where: bonds (distance) C4'-P energy: -9.537 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -8.866 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: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -107.935785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.935785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.935785 (E_RNA) where: Base-Base interactions energy: -48.018 where: short stacking energy: -31.741 Base-Backbone interact. energy: -0.056 local terms energy: -59.861933 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -81.024850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.024850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.024850 (E_RNA) where: Base-Base interactions energy: -31.163 where: short stacking energy: -29.118 Base-Backbone interact. energy: -0.125 local terms energy: -49.736587 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -8.289 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: 1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -241.991367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.991367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.991367 (E_RNA) where: Base-Base interactions energy: -162.024 where: short stacking energy: -71.129 Base-Backbone interact. energy: -0.185 local terms energy: -79.782840 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -17.215 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: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -236.176856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.176856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.176856 (E_RNA) where: Base-Base interactions energy: -151.913 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.110 local terms energy: -84.154598 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -207.910486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.910486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.910486 (E_RNA) where: Base-Base interactions energy: -132.425 where: short stacking energy: -58.033 Base-Backbone interact. energy: -0.210 local terms energy: -75.275218 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -214.852528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.852528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.852528 (E_RNA) where: Base-Base interactions energy: -138.779 where: short stacking energy: -64.345 Base-Backbone interact. energy: -0.678 local terms energy: -75.395040 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -170.839491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.839491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.839491 (E_RNA) where: Base-Base interactions energy: -102.009 where: short stacking energy: -51.178 Base-Backbone interact. energy: -0.094 local terms energy: -68.735698 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -174.301650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.301650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.301650 (E_RNA) where: Base-Base interactions energy: -111.175 where: short stacking energy: -57.244 Base-Backbone interact. energy: 3.950 local terms energy: -67.077233 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -13.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -160.183707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.183707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.183707 (E_RNA) where: Base-Base interactions energy: -99.033 where: short stacking energy: -46.704 Base-Backbone interact. energy: -0.323 local terms energy: -60.827898 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -146.821697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.821697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.821697 (E_RNA) where: Base-Base interactions energy: -89.251 where: short stacking energy: -45.217 Base-Backbone interact. energy: -0.471 local terms energy: -57.099556 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -9.366 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: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -76.318616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.318616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.318616 (E_RNA) where: Base-Base interactions energy: -26.130 where: short stacking energy: -24.924 Base-Backbone interact. energy: -0.103 local terms energy: -50.084980 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: 0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -137.419567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.419567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.419567 (E_RNA) where: Base-Base interactions energy: -74.748 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.436 local terms energy: -62.236186 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -235.213136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.213136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.213136 (E_RNA) where: Base-Base interactions energy: -152.548 where: short stacking energy: -69.428 Base-Backbone interact. energy: -0.160 local terms energy: -82.505603 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -234.025869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.025869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.025869 (E_RNA) where: Base-Base interactions energy: -148.021 where: short stacking energy: -60.598 Base-Backbone interact. energy: 0.277 local terms energy: -86.281269 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -226.458673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.458673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.458673 (E_RNA) where: Base-Base interactions energy: -144.934 where: short stacking energy: -68.364 Base-Backbone interact. energy: -0.003 local terms energy: -81.521334 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -193.635697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.635697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.635697 (E_RNA) where: Base-Base interactions energy: -117.044 where: short stacking energy: -51.004 Base-Backbone interact. energy: -1.095 local terms energy: -75.496549 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -181.556097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.556097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.556097 (E_RNA) where: Base-Base interactions energy: -109.798 where: short stacking energy: -43.878 Base-Backbone interact. energy: 0.875 local terms energy: -72.632564 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -11.343 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: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -181.497839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.497839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.497839 (E_RNA) where: Base-Base interactions energy: -111.803 where: short stacking energy: -59.934 Base-Backbone interact. energy: -0.237 local terms energy: -69.458154 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -164.808123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.808123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.808123 (E_RNA) where: Base-Base interactions energy: -101.959 where: short stacking energy: -50.167 Base-Backbone interact. energy: -0.112 local terms energy: -62.737309 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -7.878 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: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -168.094531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.094531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.094531 (E_RNA) where: Base-Base interactions energy: -107.464 where: short stacking energy: -49.521 Base-Backbone interact. energy: -0.043 local terms energy: -60.587158 where: bonds (distance) C4'-P energy: -9.807 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -82.820250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.820250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.820250 (E_RNA) where: Base-Base interactions energy: -33.173 where: short stacking energy: -28.791 Base-Backbone interact. energy: -0.472 local terms energy: -49.176149 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: 1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -76.837346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.837346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.837346 (E_RNA) where: Base-Base interactions energy: -23.932 where: short stacking energy: -23.932 Base-Backbone interact. energy: -0.162 local terms energy: -52.742469 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -1.177 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: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -229.820607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.820607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.820607 (E_RNA) where: Base-Base interactions energy: -148.918 where: short stacking energy: -70.300 Base-Backbone interact. energy: -0.045 local terms energy: -80.858046 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -222.627782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.627782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.627782 (E_RNA) where: Base-Base interactions energy: -147.157 where: short stacking energy: -62.905 Base-Backbone interact. energy: -0.002 local terms energy: -75.469028 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -230.522405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.522405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.522405 (E_RNA) where: Base-Base interactions energy: -145.348 where: short stacking energy: -66.287 Base-Backbone interact. energy: 0.780 local terms energy: -85.954141 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -182.905987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.905987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.905987 (E_RNA) where: Base-Base interactions energy: -102.926 where: short stacking energy: -55.948 Base-Backbone interact. energy: -0.227 local terms energy: -79.753251 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -192.595703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.595703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.595703 (E_RNA) where: Base-Base interactions energy: -119.976 where: short stacking energy: -60.259 Base-Backbone interact. energy: -0.004 local terms energy: -72.615951 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -18.085 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: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -160.194534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.194534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.194534 (E_RNA) where: Base-Base interactions energy: -105.744 where: short stacking energy: -43.432 Base-Backbone interact. energy: -0.494 local terms energy: -53.956301 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -160.164135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.164135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.164135 (E_RNA) where: Base-Base interactions energy: -115.901 where: short stacking energy: -45.456 Base-Backbone interact. energy: -0.304 local terms energy: -43.958919 where: bonds (distance) C4'-P energy: -4.901 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -91.340240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.340240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.340240 (E_RNA) where: Base-Base interactions energy: -36.235 where: short stacking energy: -27.451 Base-Backbone interact. energy: -0.207 local terms energy: -54.897849 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -11.892 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: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -155.601896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.601896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.601896 (E_RNA) where: Base-Base interactions energy: -83.864 where: short stacking energy: -35.560 Base-Backbone interact. energy: -0.161 local terms energy: -71.575987 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -85.607552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.607552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.607552 (E_RNA) where: Base-Base interactions energy: -27.532 where: short stacking energy: -18.217 Base-Backbone interact. energy: -0.430 local terms energy: -57.644966 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -237.635948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.635948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.635948 (E_RNA) where: Base-Base interactions energy: -156.239 where: short stacking energy: -75.145 Base-Backbone interact. energy: 0.459 local terms energy: -81.855339 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -229.159806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.159806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.159806 (E_RNA) where: Base-Base interactions energy: -147.902 where: short stacking energy: -66.563 Base-Backbone interact. energy: -0.101 local terms energy: -81.156022 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -225.428771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.428771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.428771 (E_RNA) where: Base-Base interactions energy: -142.416 where: short stacking energy: -76.450 Base-Backbone interact. energy: -0.000 local terms energy: -83.012813 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -185.369035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.369035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.369035 (E_RNA) where: Base-Base interactions energy: -113.731 where: short stacking energy: -50.333 Base-Backbone interact. energy: -1.220 local terms energy: -70.418473 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -13.970 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: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -175.924458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.924458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.924458 (E_RNA) where: Base-Base interactions energy: -107.765 where: short stacking energy: -51.773 Base-Backbone interact. energy: -0.888 local terms energy: -67.272363 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -11.543 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: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -189.298390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.298390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.298390 (E_RNA) where: Base-Base interactions energy: -128.668 where: short stacking energy: -58.107 Base-Backbone interact. energy: 0.032 local terms energy: -60.663087 where: bonds (distance) C4'-P energy: -9.608 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -14.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -164.797170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.797170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.797170 (E_RNA) where: Base-Base interactions energy: -101.801 where: short stacking energy: -49.300 Base-Backbone interact. energy: -0.121 local terms energy: -62.874243 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -3.171 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: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -110.436717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.436717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.436717 (E_RNA) where: Base-Base interactions energy: -52.039 where: short stacking energy: -37.433 Base-Backbone interact. energy: -0.621 local terms energy: -57.776740 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -143.748260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.748260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.748260 (E_RNA) where: Base-Base interactions energy: -80.182 where: short stacking energy: -32.961 Base-Backbone interact. energy: 0.353 local terms energy: -63.918929 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -6.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -90.177035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.177035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.177035 (E_RNA) where: Base-Base interactions energy: -41.473 where: short stacking energy: -19.231 Base-Backbone interact. energy: -1.505 local terms energy: -47.199083 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -6.195 flat angles P-C4'-P energy: -5.763 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: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -238.322290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.322290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.322290 (E_RNA) where: Base-Base interactions energy: -150.851 where: short stacking energy: -76.097 Base-Backbone interact. energy: -0.005 local terms energy: -87.466280 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -222.102245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.102245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.102245 (E_RNA) where: Base-Base interactions energy: -139.059 where: short stacking energy: -66.152 Base-Backbone interact. energy: -0.044 local terms energy: -82.998619 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -22.702 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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -220.174519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.174519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.174519 (E_RNA) where: Base-Base interactions energy: -134.909 where: short stacking energy: -61.302 Base-Backbone interact. energy: -0.484 local terms energy: -84.781628 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -181.256535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.256535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.256535 (E_RNA) where: Base-Base interactions energy: -112.574 where: short stacking energy: -59.181 Base-Backbone interact. energy: -0.009 local terms energy: -68.673586 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -188.788980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.788980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.788980 (E_RNA) where: Base-Base interactions energy: -123.689 where: short stacking energy: -53.477 Base-Backbone interact. energy: -0.048 local terms energy: -65.052051 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -166.560070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.560070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.560070 (E_RNA) where: Base-Base interactions energy: -98.272 where: short stacking energy: -51.970 Base-Backbone interact. energy: -0.040 local terms energy: -68.248690 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -12.637 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: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -158.732214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.732214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.732214 (E_RNA) where: Base-Base interactions energy: -94.964 where: short stacking energy: -45.564 Base-Backbone interact. energy: -0.328 local terms energy: -63.440140 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -116.440090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.440090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.440090 (E_RNA) where: Base-Base interactions energy: -64.954 where: short stacking energy: -34.227 Base-Backbone interact. energy: -0.297 local terms energy: -51.189183 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -82.685018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.685018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.685018 (E_RNA) where: Base-Base interactions energy: -26.104 where: short stacking energy: -22.078 Base-Backbone interact. energy: -0.105 local terms energy: -56.475676 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -11.222 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: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -83.746080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.746080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.746080 (E_RNA) where: Base-Base interactions energy: -30.575 where: short stacking energy: -27.807 Base-Backbone interact. energy: -0.266 local terms energy: -52.905115 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -10.641 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: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -232.954136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.954136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.954136 (E_RNA) where: Base-Base interactions energy: -151.032 where: short stacking energy: -71.431 Base-Backbone interact. energy: -0.035 local terms energy: -81.886832 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -225.705885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.705885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.705885 (E_RNA) where: Base-Base interactions energy: -149.880 where: short stacking energy: -65.008 Base-Backbone interact. energy: 1.749 local terms energy: -77.575166 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -217.480891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.480891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.480891 (E_RNA) where: Base-Base interactions energy: -140.341 where: short stacking energy: -74.202 Base-Backbone interact. energy: 0.007 local terms energy: -77.146520 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -196.548008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.548008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.548008 (E_RNA) where: Base-Base interactions energy: -127.713 where: short stacking energy: -60.342 Base-Backbone interact. energy: -0.091 local terms energy: -68.743436 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -166.515833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.515833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.515833 (E_RNA) where: Base-Base interactions energy: -106.945 where: short stacking energy: -33.983 Base-Backbone interact. energy: -0.374 local terms energy: -59.196119 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -6.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -190.685149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.685149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.685149 (E_RNA) where: Base-Base interactions energy: -119.685 where: short stacking energy: -49.924 Base-Backbone interact. energy: -0.066 local terms energy: -70.933679 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -165.093770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.093770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.093770 (E_RNA) where: Base-Base interactions energy: -103.847 where: short stacking energy: -41.957 Base-Backbone interact. energy: -0.195 local terms energy: -61.052035 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -8.862 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: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -83.789014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.789014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.789014 (E_RNA) where: Base-Base interactions energy: -28.958 where: short stacking energy: -25.550 Base-Backbone interact. energy: -0.123 local terms energy: -54.708960 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -0.527 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: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -81.034943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.034943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.034943 (E_RNA) where: Base-Base interactions energy: -28.805 where: short stacking energy: -27.652 Base-Backbone interact. energy: -0.699 local terms energy: -51.530777 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -96.792223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.792223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.792223 (E_RNA) where: Base-Base interactions energy: -41.023 where: short stacking energy: -26.878 Base-Backbone interact. energy: -0.466 local terms energy: -55.303449 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -234.902993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.902993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.902993 (E_RNA) where: Base-Base interactions energy: -157.920 where: short stacking energy: -77.816 Base-Backbone interact. energy: -0.036 local terms energy: -76.946750 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -23.886 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: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -229.827482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.827482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.827482 (E_RNA) where: Base-Base interactions energy: -161.628 where: short stacking energy: -70.930 Base-Backbone interact. energy: 0.455 local terms energy: -68.654431 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -235.585490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.585490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.585490 (E_RNA) where: Base-Base interactions energy: -145.539 where: short stacking energy: -76.886 Base-Backbone interact. energy: 0.138 local terms energy: -90.184200 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -206.088270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.088270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.088270 (E_RNA) where: Base-Base interactions energy: -125.228 where: short stacking energy: -56.014 Base-Backbone interact. energy: -0.360 local terms energy: -80.500812 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -17.461 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: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -158.110902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.110902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.110902 (E_RNA) where: Base-Base interactions energy: -95.641 where: short stacking energy: -44.368 Base-Backbone interact. energy: -0.091 local terms energy: -62.379710 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -3.243 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -178.785157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.785157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.785157 (E_RNA) where: Base-Base interactions energy: -115.854 where: short stacking energy: -54.299 Base-Backbone interact. energy: -0.010 local terms energy: -62.921042 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -5.882 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -177.465496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.465496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.465496 (E_RNA) where: Base-Base interactions energy: -114.591 where: short stacking energy: -50.295 Base-Backbone interact. energy: -0.063 local terms energy: -62.811639 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -88.508249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.508249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.508249 (E_RNA) where: Base-Base interactions energy: -37.488 where: short stacking energy: -28.707 Base-Backbone interact. energy: -0.396 local terms energy: -50.624157 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: 0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -79.586118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.586118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.586118 (E_RNA) where: Base-Base interactions energy: -29.321 where: short stacking energy: -27.450 Base-Backbone interact. energy: -0.303 local terms energy: -49.961290 where: bonds (distance) C4'-P energy: -10.245 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -6.284 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: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -84.970052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.970052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.970052 (E_RNA) where: Base-Base interactions energy: -30.764 where: short stacking energy: -28.097 Base-Backbone interact. energy: -0.034 local terms energy: -54.171281 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -5.560 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -243.644896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.644896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.644896 (E_RNA) where: Base-Base interactions energy: -153.825 where: short stacking energy: -82.086 Base-Backbone interact. energy: -0.277 local terms energy: -89.542962 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -225.163214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.163214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.163214 (E_RNA) where: Base-Base interactions energy: -140.904 where: short stacking energy: -69.655 Base-Backbone interact. energy: -0.299 local terms energy: -83.960874 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -216.959429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.959429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.959429 (E_RNA) where: Base-Base interactions energy: -136.276 where: short stacking energy: -65.918 Base-Backbone interact. energy: -0.004 local terms energy: -80.679603 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -208.225262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.225262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.225262 (E_RNA) where: Base-Base interactions energy: -133.777 where: short stacking energy: -62.053 Base-Backbone interact. energy: -0.028 local terms energy: -74.420885 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -187.674434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.674434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.674434 (E_RNA) where: Base-Base interactions energy: -112.276 where: short stacking energy: -49.168 Base-Backbone interact. energy: -0.594 local terms energy: -74.804273 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -183.556245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.556245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.556245 (E_RNA) where: Base-Base interactions energy: -114.232 where: short stacking energy: -52.954 Base-Backbone interact. energy: -0.038 local terms energy: -69.286050 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -10.613 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -17.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -156.245850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.245850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.245850 (E_RNA) where: Base-Base interactions energy: -91.368 where: short stacking energy: -47.959 Base-Backbone interact. energy: -0.148 local terms energy: -64.730113 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -10.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -91.969842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.969842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.969842 (E_RNA) where: Base-Base interactions energy: -34.877 where: short stacking energy: -34.534 Base-Backbone interact. energy: -0.123 local terms energy: -56.969648 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -9.506 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -6.891 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: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -91.164911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.164911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.164911 (E_RNA) where: Base-Base interactions energy: -51.894 where: short stacking energy: -27.223 Base-Backbone interact. energy: -0.339 local terms energy: -38.932848 where: bonds (distance) C4'-P energy: -10.088 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -0.291 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: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -74.195675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.195675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.195675 (E_RNA) where: Base-Base interactions energy: -23.900 where: short stacking energy: -19.651 Base-Backbone interact. energy: -0.692 local terms energy: -49.603383 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -8.892 flat angles P-C4'-P energy: -10.491 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -243.815631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.815631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.815631 (E_RNA) where: Base-Base interactions energy: -150.542 where: short stacking energy: -75.627 Base-Backbone interact. energy: -0.006 local terms energy: -93.267604 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -217.744261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.744261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.744261 (E_RNA) where: Base-Base interactions energy: -147.362 where: short stacking energy: -56.759 Base-Backbone interact. energy: -0.123 local terms energy: -70.259299 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -202.376205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.376205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.376205 (E_RNA) where: Base-Base interactions energy: -134.560 where: short stacking energy: -58.723 Base-Backbone interact. energy: -0.178 local terms energy: -67.637762 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -8.536 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: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -195.879912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.879912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.879912 (E_RNA) where: Base-Base interactions energy: -129.216 where: short stacking energy: -58.632 Base-Backbone interact. energy: -0.239 local terms energy: -66.424403 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -172.427324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.427324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.427324 (E_RNA) where: Base-Base interactions energy: -109.864 where: short stacking energy: -50.085 Base-Backbone interact. energy: -0.325 local terms energy: -62.238063 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -181.929181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.929181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.929181 (E_RNA) where: Base-Base interactions energy: -113.612 where: short stacking energy: -52.743 Base-Backbone interact. energy: -0.018 local terms energy: -68.299053 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -186.103934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.103934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.103934 (E_RNA) where: Base-Base interactions energy: -112.897 where: short stacking energy: -54.154 Base-Backbone interact. energy: -0.000 local terms energy: -73.206505 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -5.833 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -93.012521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.012521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.012521 (E_RNA) where: Base-Base interactions energy: -28.996 where: short stacking energy: -24.953 Base-Backbone interact. energy: -0.164 local terms energy: -63.852952 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -8.554 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: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -97.159640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.159640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.159640 (E_RNA) where: Base-Base interactions energy: -34.235 where: short stacking energy: -32.869 Base-Backbone interact. energy: -0.036 local terms energy: -62.888093 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -84.925148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.925148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.925148 (E_RNA) where: Base-Base interactions energy: -29.911 where: short stacking energy: -29.734 Base-Backbone interact. energy: -0.121 local terms energy: -54.893213 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -10.870 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -3.815 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: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -236.499281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.499281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.499281 (E_RNA) where: Base-Base interactions energy: -154.148 where: short stacking energy: -70.246 Base-Backbone interact. energy: -0.054 local terms energy: -82.296862 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -22.567 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: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -215.642164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.642164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.642164 (E_RNA) where: Base-Base interactions energy: -134.538 where: short stacking energy: -61.966 Base-Backbone interact. energy: -0.070 local terms energy: -81.034206 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -16.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -212.859192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.859192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.859192 (E_RNA) where: Base-Base interactions energy: -132.226 where: short stacking energy: -60.711 Base-Backbone interact. energy: -0.419 local terms energy: -80.213545 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -18.913 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: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -233.606549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.606549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.606549 (E_RNA) where: Base-Base interactions energy: -152.024 where: short stacking energy: -71.504 Base-Backbone interact. energy: -0.004 local terms energy: -81.578513 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -187.519671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.519671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.519671 (E_RNA) where: Base-Base interactions energy: -117.569 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.059 local terms energy: -69.891700 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -13.077 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: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -170.217167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.217167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.217167 (E_RNA) where: Base-Base interactions energy: -101.965 where: short stacking energy: -43.687 Base-Backbone interact. energy: 0.116 local terms energy: -68.368311 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -10.921 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: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -180.977096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.977096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.977096 (E_RNA) where: Base-Base interactions energy: -103.385 where: short stacking energy: -52.562 Base-Backbone interact. energy: -0.110 local terms energy: -77.482036 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -8.187 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: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -93.127259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.127259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.127259 (E_RNA) where: Base-Base interactions energy: -39.961 where: short stacking energy: -39.902 Base-Backbone interact. energy: 0.030 local terms energy: -53.196061 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -10.682 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -86.919462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.919462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.919462 (E_RNA) where: Base-Base interactions energy: -30.654 where: short stacking energy: -13.365 Base-Backbone interact. energy: -0.410 local terms energy: -55.856155 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: 3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -82.943281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.943281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.943281 (E_RNA) where: Base-Base interactions energy: -24.653 where: short stacking energy: -17.733 Base-Backbone interact. energy: -0.240 local terms energy: -58.049730 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -13.815 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: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -237.991222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.991222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.991222 (E_RNA) where: Base-Base interactions energy: -153.060 where: short stacking energy: -76.351 Base-Backbone interact. energy: -0.001 local terms energy: -84.930717 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -213.966733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.966733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.966733 (E_RNA) where: Base-Base interactions energy: -138.100 where: short stacking energy: -66.301 Base-Backbone interact. energy: -0.357 local terms energy: -75.509517 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -9.703 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -224.241865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.241865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.241865 (E_RNA) where: Base-Base interactions energy: -145.949 where: short stacking energy: -64.827 Base-Backbone interact. energy: -0.017 local terms energy: -78.275602 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -20.546 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: 481 Temperature: 1.050000 Total energy: -218.870028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.870028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.870028 (E_RNA) where: Base-Base interactions energy: -139.059 where: short stacking energy: -70.262 Base-Backbone interact. energy: -0.001 local terms energy: -79.809819 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -208.594415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.594415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.594415 (E_RNA) where: Base-Base interactions energy: -130.691 where: short stacking energy: -71.004 Base-Backbone interact. energy: -0.658 local terms energy: -77.245964 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -178.801772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.801772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.801772 (E_RNA) where: Base-Base interactions energy: -108.158 where: short stacking energy: -53.065 Base-Backbone interact. energy: -0.233 local terms energy: -70.410887 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -10.228 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: 481 Temperature: 1.200000 Total energy: -143.735789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.735789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.735789 (E_RNA) where: Base-Base interactions energy: -85.561 where: short stacking energy: -45.909 Base-Backbone interact. energy: -0.085 local terms energy: -58.089753 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -102.337253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.337253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.337253 (E_RNA) where: Base-Base interactions energy: -48.700 where: short stacking energy: -36.476 Base-Backbone interact. energy: -0.340 local terms energy: -53.297308 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -5.332 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: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -81.689339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.689339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.689339 (E_RNA) where: Base-Base interactions energy: -29.391 where: short stacking energy: -28.635 Base-Backbone interact. energy: -0.185 local terms energy: -52.113063 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -8.388 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: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -69.107022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.107022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.107022 (E_RNA) where: Base-Base interactions energy: -26.099 where: short stacking energy: -21.078 Base-Backbone interact. energy: -0.413 local terms energy: -42.594441 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -9.105 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: 7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -241.511424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.511424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.511424 (E_RNA) where: Base-Base interactions energy: -157.486 where: short stacking energy: -77.244 Base-Backbone interact. energy: -0.001 local terms energy: -84.023946 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -210.123965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.123965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.123965 (E_RNA) where: Base-Base interactions energy: -138.982 where: short stacking energy: -70.767 Base-Backbone interact. energy: -0.020 local terms energy: -71.121828 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -10.936 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: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -215.936955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.936955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.936955 (E_RNA) where: Base-Base interactions energy: -139.446 where: short stacking energy: -68.761 Base-Backbone interact. energy: -0.093 local terms energy: -76.397107 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -222.893281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.893281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.893281 (E_RNA) where: Base-Base interactions energy: -145.982 where: short stacking energy: -70.804 Base-Backbone interact. energy: -0.009 local terms energy: -76.902322 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -22.618 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: 482 Temperature: 1.100000 Total energy: -195.281452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.281452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.281452 (E_RNA) where: Base-Base interactions energy: -118.245 where: short stacking energy: -54.431 Base-Backbone interact. energy: -0.219 local terms energy: -76.817342 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -8.041 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: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -180.699144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.699144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.699144 (E_RNA) where: Base-Base interactions energy: -102.150 where: short stacking energy: -50.190 Base-Backbone interact. energy: -0.127 local terms energy: -78.422310 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -106.263111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.263111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.263111 (E_RNA) where: Base-Base interactions energy: -45.184 where: short stacking energy: -31.736 Base-Backbone interact. energy: -0.921 local terms energy: -60.158243 where: bonds (distance) C4'-P energy: -9.397 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -5.621 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: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -150.727067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.727067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.727067 (E_RNA) where: Base-Base interactions energy: -90.730 where: short stacking energy: -44.501 Base-Backbone interact. energy: -0.138 local terms energy: -59.858636 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -9.225 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -89.507490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.507490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.507490 (E_RNA) where: Base-Base interactions energy: -36.948 where: short stacking energy: -30.401 Base-Backbone interact. energy: -0.037 local terms energy: -52.522585 where: bonds (distance) C4'-P energy: -9.774 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -3.785 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: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -88.073733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.073733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.073733 (E_RNA) where: Base-Base interactions energy: -31.635 where: short stacking energy: -26.292 Base-Backbone interact. energy: -0.094 local terms energy: -56.345087 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -9.859 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: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -238.957201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.957201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.957201 (E_RNA) where: Base-Base interactions energy: -150.863 where: short stacking energy: -72.037 Base-Backbone interact. energy: -0.016 local terms energy: -88.079141 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -229.868678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.868678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.868678 (E_RNA) where: Base-Base interactions energy: -151.410 where: short stacking energy: -73.374 Base-Backbone interact. energy: -0.337 local terms energy: -78.121050 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -206.419598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.419598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.419598 (E_RNA) where: Base-Base interactions energy: -126.565 where: short stacking energy: -59.417 Base-Backbone interact. energy: -0.362 local terms energy: -79.492859 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -17.875 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -179.702188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.702188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.702188 (E_RNA) where: Base-Base interactions energy: -121.166 where: short stacking energy: -52.788 Base-Backbone interact. energy: 0.452 local terms energy: -58.988521 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -219.428967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.428967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.428967 (E_RNA) where: Base-Base interactions energy: -143.852 where: short stacking energy: -63.628 Base-Backbone interact. energy: -0.077 local terms energy: -75.499709 where: bonds (distance) C4'-P energy: -9.733 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -17.723 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: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -160.935749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.935749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.935749 (E_RNA) where: Base-Base interactions energy: -97.682 where: short stacking energy: -42.998 Base-Backbone interact. energy: -0.278 local terms energy: -62.975056 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -120.257802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.257802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.257802 (E_RNA) where: Base-Base interactions energy: -69.692 where: short stacking energy: -31.589 Base-Backbone interact. energy: -0.049 local terms energy: -50.517609 where: bonds (distance) C4'-P energy: -9.809 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -83.819461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.819461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.819461 (E_RNA) where: Base-Base interactions energy: -30.624 where: short stacking energy: -24.373 Base-Backbone interact. energy: -0.213 local terms energy: -52.982243 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -9.228 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -10.930 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: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -144.979879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.979879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.979879 (E_RNA) where: Base-Base interactions energy: -88.845 where: short stacking energy: -42.612 Base-Backbone interact. energy: 1.843 local terms energy: -57.977657 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -10.184 flat angles P-C4'-P energy: -7.128 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: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -75.701071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.701071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.701071 (E_RNA) where: Base-Base interactions energy: -31.549 where: short stacking energy: -23.181 Base-Backbone interact. energy: -0.159 local terms energy: -43.992961 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: 0.817 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: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -236.164329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.164329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.164329 (E_RNA) where: Base-Base interactions energy: -151.843 where: short stacking energy: -70.428 Base-Backbone interact. energy: -0.001 local terms energy: -84.320601 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -234.310019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.310019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.310019 (E_RNA) where: Base-Base interactions energy: -150.170 where: short stacking energy: -72.530 Base-Backbone interact. energy: 0.415 local terms energy: -84.555271 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -21.911 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: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -198.535722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.535722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.535722 (E_RNA) where: Base-Base interactions energy: -116.816 where: short stacking energy: -57.135 Base-Backbone interact. energy: -0.051 local terms energy: -81.668772 where: bonds (distance) C4'-P energy: -12.395 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -192.631338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.631338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.631338 (E_RNA) where: Base-Base interactions energy: -108.922 where: short stacking energy: -54.071 Base-Backbone interact. energy: -0.184 local terms energy: -83.525561 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -205.640056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.640056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.640056 (E_RNA) where: Base-Base interactions energy: -134.573 where: short stacking energy: -61.408 Base-Backbone interact. energy: -0.016 local terms energy: -71.051251 where: bonds (distance) C4'-P energy: -9.489 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -10.583 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: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -158.015609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.015609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.015609 (E_RNA) where: Base-Base interactions energy: -93.777 where: short stacking energy: -38.381 Base-Backbone interact. energy: -0.191 local terms energy: -64.047372 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -11.431 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -91.349631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.349631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.349631 (E_RNA) where: Base-Base interactions energy: -37.330 where: short stacking energy: -36.582 Base-Backbone interact. energy: -0.006 local terms energy: -54.012980 where: bonds (distance) C4'-P energy: -11.724 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -9.492 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -120.821776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.821776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.821776 (E_RNA) where: Base-Base interactions energy: -68.050 where: short stacking energy: -32.777 Base-Backbone interact. energy: -0.159 local terms energy: -52.612598 where: bonds (distance) C4'-P energy: -8.975 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -6.639 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: 484 Temperature: 1.300000 Total energy: -93.152809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.152809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.152809 (E_RNA) where: Base-Base interactions energy: -37.757 where: short stacking energy: -25.119 Base-Backbone interact. energy: 0.986 local terms energy: -56.382365 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -75.838163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.838163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.838163 (E_RNA) where: Base-Base interactions energy: -23.249 where: short stacking energy: -23.249 Base-Backbone interact. energy: -0.294 local terms energy: -52.295426 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: 2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -239.024341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.024341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.024341 (E_RNA) where: Base-Base interactions energy: -158.536 where: short stacking energy: -71.698 Base-Backbone interact. energy: -0.082 local terms energy: -80.406521 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -229.709093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.709093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.709093 (E_RNA) where: Base-Base interactions energy: -154.337 where: short stacking energy: -77.163 Base-Backbone interact. energy: -0.004 local terms energy: -75.368806 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -203.717654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.717654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.717654 (E_RNA) where: Base-Base interactions energy: -126.783 where: short stacking energy: -59.808 Base-Backbone interact. energy: -0.104 local terms energy: -76.831001 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -225.929390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.929390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.929390 (E_RNA) where: Base-Base interactions energy: -148.565 where: short stacking energy: -73.538 Base-Backbone interact. energy: -0.079 local terms energy: -77.284947 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -23.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -179.088631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.088631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.088631 (E_RNA) where: Base-Base interactions energy: -115.447 where: short stacking energy: -41.410 Base-Backbone interact. energy: 0.564 local terms energy: -64.205724 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -168.364611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.364611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.364611 (E_RNA) where: Base-Base interactions energy: -102.256 where: short stacking energy: -56.052 Base-Backbone interact. energy: -0.006 local terms energy: -66.103147 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -7.358 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: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -91.860883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.860883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.860883 (E_RNA) where: Base-Base interactions energy: -30.189 where: short stacking energy: -29.589 Base-Backbone interact. energy: -0.070 local terms energy: -61.602003 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -116.816464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.816464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.816464 (E_RNA) where: Base-Base interactions energy: -57.149 where: short stacking energy: -28.547 Base-Backbone interact. energy: -0.190 local terms energy: -59.477400 where: bonds (distance) C4'-P energy: -9.367 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -10.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -102.873537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.873537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.873537 (E_RNA) where: Base-Base interactions energy: -52.594 where: short stacking energy: -37.116 Base-Backbone interact. energy: -0.074 local terms energy: -50.205862 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: 0.639 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -77.118236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.118236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.118236 (E_RNA) where: Base-Base interactions energy: -24.883 where: short stacking energy: -19.077 Base-Backbone interact. energy: -0.137 local terms energy: -52.098396 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -242.287661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.287661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.287661 (E_RNA) where: Base-Base interactions energy: -158.025 where: short stacking energy: -78.445 Base-Backbone interact. energy: -0.023 local terms energy: -84.239607 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -20.641 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: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -244.740476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.740476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.740476 (E_RNA) where: Base-Base interactions energy: -161.449 where: short stacking energy: -69.790 Base-Backbone interact. energy: -0.130 local terms energy: -83.161683 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -21.279 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: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -218.000153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.000153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.000153 (E_RNA) where: Base-Base interactions energy: -144.158 where: short stacking energy: -72.506 Base-Backbone interact. energy: -0.888 local terms energy: -72.954127 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -21.690 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: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -200.582131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.582131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.582131 (E_RNA) where: Base-Base interactions energy: -129.111 where: short stacking energy: -61.985 Base-Backbone interact. energy: -0.307 local terms energy: -71.164374 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -172.307645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.307645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.307645 (E_RNA) where: Base-Base interactions energy: -104.824 where: short stacking energy: -59.987 Base-Backbone interact. energy: -0.191 local terms energy: -67.293092 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -3.703 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -163.366780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.366780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.366780 (E_RNA) where: Base-Base interactions energy: -101.930 where: short stacking energy: -55.453 Base-Backbone interact. energy: -0.022 local terms energy: -61.414796 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -11.319 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: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -155.505916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.505916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.505916 (E_RNA) where: Base-Base interactions energy: -101.386 where: short stacking energy: -44.917 Base-Backbone interact. energy: -0.129 local terms energy: -53.990688 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -2.679 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -98.843711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.843711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.843711 (E_RNA) where: Base-Base interactions energy: -36.292 where: short stacking energy: -29.163 Base-Backbone interact. energy: -0.003 local terms energy: -62.548852 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -82.468284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.468284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.468284 (E_RNA) where: Base-Base interactions energy: -23.185 where: short stacking energy: -23.037 Base-Backbone interact. energy: 1.749 local terms energy: -61.032846 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -74.977008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.977008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.977008 (E_RNA) where: Base-Base interactions energy: -26.525 where: short stacking energy: -22.102 Base-Backbone interact. energy: -0.599 local terms energy: -47.852767 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -11.608 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: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -243.742896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.742896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.742896 (E_RNA) where: Base-Base interactions energy: -159.226 where: short stacking energy: -69.897 Base-Backbone interact. energy: -0.034 local terms energy: -84.482608 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -239.451942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.451942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.451942 (E_RNA) where: Base-Base interactions energy: -162.217 where: short stacking energy: -65.201 Base-Backbone interact. energy: 0.399 local terms energy: -77.633861 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -20.250 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: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -220.016967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.016967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.016967 (E_RNA) where: Base-Base interactions energy: -141.457 where: short stacking energy: -65.575 Base-Backbone interact. energy: -0.019 local terms energy: -78.540972 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -200.823535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.823535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.823535 (E_RNA) where: Base-Base interactions energy: -128.566 where: short stacking energy: -54.582 Base-Backbone interact. energy: -0.271 local terms energy: -71.986328 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -15.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -206.224339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.224339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.224339 (E_RNA) where: Base-Base interactions energy: -131.910 where: short stacking energy: -63.569 Base-Backbone interact. energy: -0.617 local terms energy: -73.697927 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -177.410567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.410567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.410567 (E_RNA) where: Base-Base interactions energy: -107.950 where: short stacking energy: -55.780 Base-Backbone interact. energy: -0.222 local terms energy: -69.239258 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -14.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -156.427039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.427039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.427039 (E_RNA) where: Base-Base interactions energy: -95.625 where: short stacking energy: -38.097 Base-Backbone interact. energy: -0.258 local terms energy: -60.544148 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -97.757603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.757603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.757603 (E_RNA) where: Base-Base interactions energy: -35.156 where: short stacking energy: -26.679 Base-Backbone interact. energy: 0.634 local terms energy: -63.235946 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -7.647 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: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -77.978745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.978745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.978745 (E_RNA) where: Base-Base interactions energy: -29.925 where: short stacking energy: -23.703 Base-Backbone interact. energy: -0.115 local terms energy: -47.937924 where: bonds (distance) C4'-P energy: -9.703 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -81.755082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.755082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.755082 (E_RNA) where: Base-Base interactions energy: -31.389 where: short stacking energy: -31.489 Base-Backbone interact. energy: -0.210 local terms energy: -50.156204 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -234.246242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.246242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.246242 (E_RNA) where: Base-Base interactions energy: -155.513 where: short stacking energy: -77.047 Base-Backbone interact. energy: 0.544 local terms energy: -79.277477 where: bonds (distance) C4'-P energy: -9.306 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -233.483385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.483385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.483385 (E_RNA) where: Base-Base interactions energy: -148.714 where: short stacking energy: -73.536 Base-Backbone interact. energy: -0.099 local terms energy: -84.670763 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -231.784876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.784876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.784876 (E_RNA) where: Base-Base interactions energy: -146.991 where: short stacking energy: -77.665 Base-Backbone interact. energy: -0.012 local terms energy: -84.781835 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -209.391795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.391795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.391795 (E_RNA) where: Base-Base interactions energy: -141.971 where: short stacking energy: -54.246 Base-Backbone interact. energy: -0.852 local terms energy: -66.568411 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -7.592 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: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -204.216713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.216713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.216713 (E_RNA) where: Base-Base interactions energy: -133.415 where: short stacking energy: -58.703 Base-Backbone interact. energy: -0.007 local terms energy: -70.795489 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -159.625266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.625266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.625266 (E_RNA) where: Base-Base interactions energy: -91.536 where: short stacking energy: -47.229 Base-Backbone interact. energy: -0.153 local terms energy: -67.935466 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -87.052085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.052085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.052085 (E_RNA) where: Base-Base interactions energy: -33.305 where: short stacking energy: -27.489 Base-Backbone interact. energy: -0.077 local terms energy: -53.670432 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -146.038339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.038339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.038339 (E_RNA) where: Base-Base interactions energy: -85.994 where: short stacking energy: -31.980 Base-Backbone interact. energy: 0.715 local terms energy: -60.759243 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -8.395 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -83.539594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.539594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.539594 (E_RNA) where: Base-Base interactions energy: -27.910 where: short stacking energy: -25.429 Base-Backbone interact. energy: -0.368 local terms energy: -55.261492 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -83.528731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.528731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.528731 (E_RNA) where: Base-Base interactions energy: -23.960 where: short stacking energy: -17.229 Base-Backbone interact. energy: -0.268 local terms energy: -59.300874 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -0.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -242.483837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.483837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.483837 (E_RNA) where: Base-Base interactions energy: -154.666 where: short stacking energy: -75.545 Base-Backbone interact. energy: -0.253 local terms energy: -87.564752 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -26.599 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: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -235.132391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.132391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.132391 (E_RNA) where: Base-Base interactions energy: -152.640 where: short stacking energy: -70.824 Base-Backbone interact. energy: -0.006 local terms energy: -82.485577 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -227.360002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.360002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.360002 (E_RNA) where: Base-Base interactions energy: -144.891 where: short stacking energy: -71.271 Base-Backbone interact. energy: -0.001 local terms energy: -82.468361 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -213.586341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.586341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.586341 (E_RNA) where: Base-Base interactions energy: -135.904 where: short stacking energy: -66.199 Base-Backbone interact. energy: -0.051 local terms energy: -77.630400 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -200.967295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.967295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.967295 (E_RNA) where: Base-Base interactions energy: -139.251 where: short stacking energy: -56.769 Base-Backbone interact. energy: 0.180 local terms energy: -61.896133 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -6.682 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -10.683 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: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -179.893352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.893352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.893352 (E_RNA) where: Base-Base interactions energy: -112.990 where: short stacking energy: -54.330 Base-Backbone interact. energy: 0.299 local terms energy: -67.202900 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -9.135 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: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -91.783545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.783545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.783545 (E_RNA) where: Base-Base interactions energy: -35.633 where: short stacking energy: -26.750 Base-Backbone interact. energy: -0.123 local terms energy: -56.027615 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -3.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -155.037348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.037348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.037348 (E_RNA) where: Base-Base interactions energy: -98.236 where: short stacking energy: -53.876 Base-Backbone interact. energy: -0.127 local terms energy: -56.674572 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -3.001 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: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -80.145916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.145916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.145916 (E_RNA) where: Base-Base interactions energy: -28.355 where: short stacking energy: -28.355 Base-Backbone interact. energy: 0.536 local terms energy: -52.326372 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -10.075 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -2.420 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: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -81.514039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.514039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.514039 (E_RNA) where: Base-Base interactions energy: -40.613 where: short stacking energy: -29.910 Base-Backbone interact. energy: 0.581 local terms energy: -41.482572 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -0.401 tors. eta vs tors. theta energy: -2.867 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: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -235.426806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.426806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.426806 (E_RNA) where: Base-Base interactions energy: -149.541 where: short stacking energy: -75.892 Base-Backbone interact. energy: -0.015 local terms energy: -85.870452 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -228.182263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.182263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.182263 (E_RNA) where: Base-Base interactions energy: -142.454 where: short stacking energy: -68.862 Base-Backbone interact. energy: -0.020 local terms energy: -85.708908 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -22.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -224.260780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.260780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.260780 (E_RNA) where: Base-Base interactions energy: -141.978 where: short stacking energy: -68.190 Base-Backbone interact. energy: -0.038 local terms energy: -82.244243 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -204.108923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.108923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.108923 (E_RNA) where: Base-Base interactions energy: -128.491 where: short stacking energy: -60.816 Base-Backbone interact. energy: -0.042 local terms energy: -75.575419 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -16.066 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: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -178.446817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.446817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.446817 (E_RNA) where: Base-Base interactions energy: -114.823 where: short stacking energy: -43.261 Base-Backbone interact. energy: -0.146 local terms energy: -63.477008 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -12.170 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: 490 Temperature: 1.150000 Total energy: -180.184515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.184515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.184515 (E_RNA) where: Base-Base interactions energy: -116.416 where: short stacking energy: -46.988 Base-Backbone interact. energy: -0.227 local terms energy: -63.541343 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -177.056545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.056545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.056545 (E_RNA) where: Base-Base interactions energy: -106.880 where: short stacking energy: -49.532 Base-Backbone interact. energy: -0.064 local terms energy: -70.112263 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -11.882 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: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -106.882352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.882352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.882352 (E_RNA) where: Base-Base interactions energy: -53.308 where: short stacking energy: -28.624 Base-Backbone interact. energy: -0.470 local terms energy: -53.103406 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -99.009856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.009856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.009856 (E_RNA) where: Base-Base interactions energy: -41.407 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.037 local terms energy: -57.566313 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -78.647689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.647689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.647689 (E_RNA) where: Base-Base interactions energy: -22.786 where: short stacking energy: -22.786 Base-Backbone interact. energy: 0.729 local terms energy: -56.590825 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -233.962197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.962197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.962197 (E_RNA) where: Base-Base interactions energy: -147.253 where: short stacking energy: -75.292 Base-Backbone interact. energy: -0.027 local terms energy: -86.682358 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -22.300 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: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -232.094921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.094921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.094921 (E_RNA) where: Base-Base interactions energy: -150.134 where: short stacking energy: -65.375 Base-Backbone interact. energy: -0.079 local terms energy: -81.882220 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -13.752 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: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -227.048544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.048544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.048544 (E_RNA) where: Base-Base interactions energy: -145.432 where: short stacking energy: -68.517 Base-Backbone interact. energy: -0.010 local terms energy: -81.606107 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -24.086 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: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -193.475316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.475316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.475316 (E_RNA) where: Base-Base interactions energy: -118.363 where: short stacking energy: -54.267 Base-Backbone interact. energy: -0.017 local terms energy: -75.095109 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -173.166553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.166553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.166553 (E_RNA) where: Base-Base interactions energy: -111.202 where: short stacking energy: -47.641 Base-Backbone interact. energy: -0.109 local terms energy: -61.854883 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -177.544725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.544725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.544725 (E_RNA) where: Base-Base interactions energy: -112.773 where: short stacking energy: -50.442 Base-Backbone interact. energy: 1.142 local terms energy: -65.913832 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -11.041 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -152.701160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.701160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.701160 (E_RNA) where: Base-Base interactions energy: -96.164 where: short stacking energy: -45.361 Base-Backbone interact. energy: -0.089 local terms energy: -56.448984 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -7.019 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -88.435046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.435046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.435046 (E_RNA) where: Base-Base interactions energy: -26.413 where: short stacking energy: -25.912 Base-Backbone interact. energy: -0.873 local terms energy: -61.149374 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -120.986959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.986959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.986959 (E_RNA) where: Base-Base interactions energy: -68.899 where: short stacking energy: -24.063 Base-Backbone interact. energy: -0.260 local terms energy: -51.828439 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -2.124 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -74.017940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.017940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.017940 (E_RNA) where: Base-Base interactions energy: -21.638 where: short stacking energy: -17.788 Base-Backbone interact. energy: -0.133 local terms energy: -52.246512 where: bonds (distance) C4'-P energy: -8.814 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -246.959057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.959057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.959057 (E_RNA) where: Base-Base interactions energy: -165.560 where: short stacking energy: -67.010 Base-Backbone interact. energy: -0.143 local terms energy: -81.255230 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -230.916155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.916155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.916155 (E_RNA) where: Base-Base interactions energy: -144.352 where: short stacking energy: -68.674 Base-Backbone interact. energy: -0.014 local terms energy: -86.549900 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -23.717 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: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -223.788694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.788694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.788694 (E_RNA) where: Base-Base interactions energy: -146.062 where: short stacking energy: -72.466 Base-Backbone interact. energy: -0.767 local terms energy: -76.960223 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -20.363 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: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -200.489998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.489998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.489998 (E_RNA) where: Base-Base interactions energy: -124.955 where: short stacking energy: -60.035 Base-Backbone interact. energy: -0.066 local terms energy: -75.469190 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -164.492514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.492514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.492514 (E_RNA) where: Base-Base interactions energy: -96.981 where: short stacking energy: -56.001 Base-Backbone interact. energy: -0.974 local terms energy: -66.537549 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -11.335 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: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -162.321289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.321289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.321289 (E_RNA) where: Base-Base interactions energy: -99.402 where: short stacking energy: -50.894 Base-Backbone interact. energy: -0.223 local terms energy: -62.696036 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -162.186905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.186905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.186905 (E_RNA) where: Base-Base interactions energy: -94.764 where: short stacking energy: -51.950 Base-Backbone interact. energy: -0.005 local terms energy: -67.418357 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -14.383 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: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -87.582439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.582439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.582439 (E_RNA) where: Base-Base interactions energy: -29.025 where: short stacking energy: -26.635 Base-Backbone interact. energy: -0.004 local terms energy: -58.553641 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -84.534458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.534458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.534458 (E_RNA) where: Base-Base interactions energy: -32.647 where: short stacking energy: -30.407 Base-Backbone interact. energy: -1.010 local terms energy: -50.877875 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -78.848899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.848899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.848899 (E_RNA) where: Base-Base interactions energy: -26.321 where: short stacking energy: -18.517 Base-Backbone interact. energy: -0.009 local terms energy: -52.518550 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -251.290647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.290647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.290647 (E_RNA) where: Base-Base interactions energy: -169.331 where: short stacking energy: -72.511 Base-Backbone interact. energy: 0.357 local terms energy: -82.317127 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -19.915 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: 493 Temperature: 0.950000 Total energy: -239.757788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.757788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.757788 (E_RNA) where: Base-Base interactions energy: -160.529 where: short stacking energy: -68.939 Base-Backbone interact. energy: -0.131 local terms energy: -79.097504 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -222.657392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.657392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.657392 (E_RNA) where: Base-Base interactions energy: -130.685 where: short stacking energy: -64.780 Base-Backbone interact. energy: -0.002 local terms energy: -91.970712 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -203.390684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.390684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.390684 (E_RNA) where: Base-Base interactions energy: -132.624 where: short stacking energy: -65.966 Base-Backbone interact. energy: -0.003 local terms energy: -70.763524 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -8.029 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: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -197.926430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.926430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.926430 (E_RNA) where: Base-Base interactions energy: -126.853 where: short stacking energy: -50.822 Base-Backbone interact. energy: -0.005 local terms energy: -71.068126 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -149.199216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.199216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.199216 (E_RNA) where: Base-Base interactions energy: -88.805 where: short stacking energy: -42.279 Base-Backbone interact. energy: -0.440 local terms energy: -59.954155 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -11.150 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: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -158.077997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.077997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.077997 (E_RNA) where: Base-Base interactions energy: -99.382 where: short stacking energy: -43.966 Base-Backbone interact. energy: -1.037 local terms energy: -57.658741 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -86.699426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.699426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.699426 (E_RNA) where: Base-Base interactions energy: -29.606 where: short stacking energy: -20.304 Base-Backbone interact. energy: -0.091 local terms energy: -57.002127 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -7.870 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: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -78.644627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.644627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.644627 (E_RNA) where: Base-Base interactions energy: -34.594 where: short stacking energy: -30.654 Base-Backbone interact. energy: -0.019 local terms energy: -44.031458 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -9.565 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -5.608 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: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -83.915867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.915867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.915867 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -20.562 Base-Backbone interact. energy: 2.482 local terms energy: -48.070641 where: bonds (distance) C4'-P energy: -10.718 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: 0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -238.564656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.564656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.564656 (E_RNA) where: Base-Base interactions energy: -157.787 where: short stacking energy: -59.574 Base-Backbone interact. energy: 0.314 local terms energy: -81.091152 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -231.939900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.939900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.939900 (E_RNA) where: Base-Base interactions energy: -158.301 where: short stacking energy: -61.968 Base-Backbone interact. energy: -0.173 local terms energy: -73.466391 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -222.279809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.279809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.279809 (E_RNA) where: Base-Base interactions energy: -138.938 where: short stacking energy: -69.005 Base-Backbone interact. energy: -0.293 local terms energy: -83.048655 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -22.973 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: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -195.920274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.920274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.920274 (E_RNA) where: Base-Base interactions energy: -123.815 where: short stacking energy: -51.829 Base-Backbone interact. energy: -0.021 local terms energy: -72.084693 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -15.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -195.524427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.524427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.524427 (E_RNA) where: Base-Base interactions energy: -131.356 where: short stacking energy: -46.733 Base-Backbone interact. energy: 0.682 local terms energy: -64.850522 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -18.524 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: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -162.173537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.173537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.173537 (E_RNA) where: Base-Base interactions energy: -93.432 where: short stacking energy: -39.564 Base-Backbone interact. energy: -0.115 local terms energy: -68.626812 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -162.249065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.249065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.249065 (E_RNA) where: Base-Base interactions energy: -97.028 where: short stacking energy: -46.139 Base-Backbone interact. energy: 0.232 local terms energy: -65.452913 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -85.650867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.650867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.650867 (E_RNA) where: Base-Base interactions energy: -31.037 where: short stacking energy: -22.705 Base-Backbone interact. energy: -0.269 local terms energy: -54.345585 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: 1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -74.746541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.746541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.746541 (E_RNA) where: Base-Base interactions energy: -23.327 where: short stacking energy: -13.148 Base-Backbone interact. energy: 0.990 local terms energy: -52.409169 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: 3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -88.174483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.174483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.174483 (E_RNA) where: Base-Base interactions energy: -33.951 where: short stacking energy: -29.003 Base-Backbone interact. energy: 0.233 local terms energy: -54.457072 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -5.786 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -240.463040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.463040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.463040 (E_RNA) where: Base-Base interactions energy: -149.653 where: short stacking energy: -73.947 Base-Backbone interact. energy: -0.022 local terms energy: -90.788640 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -226.729304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.729304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.729304 (E_RNA) where: Base-Base interactions energy: -145.515 where: short stacking energy: -65.535 Base-Backbone interact. energy: -0.685 local terms energy: -80.529613 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -215.894519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.894519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.894519 (E_RNA) where: Base-Base interactions energy: -135.247 where: short stacking energy: -68.242 Base-Backbone interact. energy: -0.062 local terms energy: -80.584852 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -191.000098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.000098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.000098 (E_RNA) where: Base-Base interactions energy: -130.795 where: short stacking energy: -60.169 Base-Backbone interact. energy: -0.022 local terms energy: -60.183072 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -205.889720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.889720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.889720 (E_RNA) where: Base-Base interactions energy: -131.623 where: short stacking energy: -58.996 Base-Backbone interact. energy: -0.110 local terms energy: -74.156656 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -170.838455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.838455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.838455 (E_RNA) where: Base-Base interactions energy: -98.440 where: short stacking energy: -47.562 Base-Backbone interact. energy: -0.486 local terms energy: -71.912525 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -12.168 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: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -159.249112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.249112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.249112 (E_RNA) where: Base-Base interactions energy: -94.127 where: short stacking energy: -43.682 Base-Backbone interact. energy: -0.026 local terms energy: -65.096169 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -9.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -91.213785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.213785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.213785 (E_RNA) where: Base-Base interactions energy: -42.961 where: short stacking energy: -23.610 Base-Backbone interact. energy: -0.205 local terms energy: -48.047465 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -89.542114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.542114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.542114 (E_RNA) where: Base-Base interactions energy: -35.731 where: short stacking energy: -34.195 Base-Backbone interact. energy: -0.068 local terms energy: -53.742683 where: bonds (distance) C4'-P energy: -9.170 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -79.287757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.287757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.287757 (E_RNA) where: Base-Base interactions energy: -22.774 where: short stacking energy: -18.128 Base-Backbone interact. energy: 0.210 local terms energy: -56.723495 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -235.077995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.077995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.077995 (E_RNA) where: Base-Base interactions energy: -149.714 where: short stacking energy: -63.323 Base-Backbone interact. energy: -0.123 local terms energy: -85.240719 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -227.602755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.602755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.602755 (E_RNA) where: Base-Base interactions energy: -140.162 where: short stacking energy: -62.424 Base-Backbone interact. energy: -0.136 local terms energy: -87.305049 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -216.885008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.885008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.885008 (E_RNA) where: Base-Base interactions energy: -136.738 where: short stacking energy: -62.076 Base-Backbone interact. energy: -0.002 local terms energy: -80.144961 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -190.080878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.080878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.080878 (E_RNA) where: Base-Base interactions energy: -123.387 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.004 local terms energy: -66.690479 where: bonds (distance) C4'-P energy: -9.349 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -197.316150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.316150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.316150 (E_RNA) where: Base-Base interactions energy: -132.996 where: short stacking energy: -64.381 Base-Backbone interact. energy: -0.041 local terms energy: -64.279017 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -171.277716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.277716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.277716 (E_RNA) where: Base-Base interactions energy: -108.037 where: short stacking energy: -51.714 Base-Backbone interact. energy: -0.026 local terms energy: -63.214065 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -159.515099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.515099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.515099 (E_RNA) where: Base-Base interactions energy: -101.041 where: short stacking energy: -48.151 Base-Backbone interact. energy: -0.168 local terms energy: -58.306326 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -8.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -89.898700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.898700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.898700 (E_RNA) where: Base-Base interactions energy: -32.699 where: short stacking energy: -32.274 Base-Backbone interact. energy: -0.236 local terms energy: -56.964081 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -88.980108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.980108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.980108 (E_RNA) where: Base-Base interactions energy: -25.470 where: short stacking energy: -25.470 Base-Backbone interact. energy: -0.038 local terms energy: -63.472083 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -6.425 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: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -89.263462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.263462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.263462 (E_RNA) where: Base-Base interactions energy: -30.268 where: short stacking energy: -28.822 Base-Backbone interact. energy: -0.045 local terms energy: -58.950338 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -11.825 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: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -221.911843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.911843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.911843 (E_RNA) where: Base-Base interactions energy: -140.140 where: short stacking energy: -69.827 Base-Backbone interact. energy: 0.100 local terms energy: -81.872634 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -239.058569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.058569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.058569 (E_RNA) where: Base-Base interactions energy: -152.966 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.032 local terms energy: -86.059915 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -232.299327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.299327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.299327 (E_RNA) where: Base-Base interactions energy: -149.825 where: short stacking energy: -73.147 Base-Backbone interact. energy: -0.001 local terms energy: -82.473897 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -187.444360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.444360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.444360 (E_RNA) where: Base-Base interactions energy: -115.865 where: short stacking energy: -53.415 Base-Backbone interact. energy: -0.169 local terms energy: -71.410554 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -187.840249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.840249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.840249 (E_RNA) where: Base-Base interactions energy: -116.297 where: short stacking energy: -62.087 Base-Backbone interact. energy: -0.089 local terms energy: -71.453938 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -19.879 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: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -175.082770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.082770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.082770 (E_RNA) where: Base-Base interactions energy: -105.571 where: short stacking energy: -55.071 Base-Backbone interact. energy: -0.525 local terms energy: -68.986941 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -12.247 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: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -155.219754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.219754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.219754 (E_RNA) where: Base-Base interactions energy: -94.374 where: short stacking energy: -43.691 Base-Backbone interact. energy: -0.360 local terms energy: -60.485744 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -96.186613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.186613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.186613 (E_RNA) where: Base-Base interactions energy: -41.253 where: short stacking energy: -28.401 Base-Backbone interact. energy: -0.104 local terms energy: -54.830022 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -10.470 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: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -90.232866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.232866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.232866 (E_RNA) where: Base-Base interactions energy: -34.408 where: short stacking energy: -34.408 Base-Backbone interact. energy: -0.096 local terms energy: -55.728950 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -2.335 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -76.356701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.356701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.356701 (E_RNA) where: Base-Base interactions energy: -23.727 where: short stacking energy: -14.525 Base-Backbone interact. energy: -0.397 local terms energy: -52.232056 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: 1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -243.382522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.382522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.382522 (E_RNA) where: Base-Base interactions energy: -151.325 where: short stacking energy: -71.673 Base-Backbone interact. energy: -0.003 local terms energy: -92.054962 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -223.123300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.123300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.123300 (E_RNA) where: Base-Base interactions energy: -138.310 where: short stacking energy: -64.870 Base-Backbone interact. energy: 0.432 local terms energy: -85.245046 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -221.861466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.861466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.861466 (E_RNA) where: Base-Base interactions energy: -139.332 where: short stacking energy: -66.584 Base-Backbone interact. energy: 1.527 local terms energy: -84.056524 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -21.649 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: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -179.849543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.849543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.849543 (E_RNA) where: Base-Base interactions energy: -104.941 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.042 local terms energy: -74.867173 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -11.679 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: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -185.452928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.452928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.452928 (E_RNA) where: Base-Base interactions energy: -119.089 where: short stacking energy: -69.186 Base-Backbone interact. energy: 2.383 local terms energy: -68.746629 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -167.556056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.556056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.556056 (E_RNA) where: Base-Base interactions energy: -98.626 where: short stacking energy: -38.885 Base-Backbone interact. energy: -0.591 local terms energy: -68.339327 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -155.513482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.513482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.513482 (E_RNA) where: Base-Base interactions energy: -93.108 where: short stacking energy: -50.937 Base-Backbone interact. energy: -0.001 local terms energy: -62.403870 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -7.728 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -11.226 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: 498 Temperature: 1.250000 Total energy: -82.573164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.573164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.573164 (E_RNA) where: Base-Base interactions energy: -29.348 where: short stacking energy: -29.348 Base-Backbone interact. energy: -0.097 local terms energy: -53.128223 where: bonds (distance) C4'-P energy: -7.903 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -3.251 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: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -79.054997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.054997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.054997 (E_RNA) where: Base-Base interactions energy: -32.940 where: short stacking energy: -26.719 Base-Backbone interact. energy: -0.126 local terms energy: -45.988197 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -9.244 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: 0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -83.131034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.131034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.131034 (E_RNA) where: Base-Base interactions energy: -31.435 where: short stacking energy: -30.129 Base-Backbone interact. energy: 0.278 local terms energy: -51.974345 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -10.838 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -5.459 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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -246.166449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.166449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.166449 (E_RNA) where: Base-Base interactions energy: -155.423 where: short stacking energy: -82.010 Base-Backbone interact. energy: -0.005 local terms energy: -90.738401 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -230.928101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.928101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.928101 (E_RNA) where: Base-Base interactions energy: -153.906 where: short stacking energy: -65.498 Base-Backbone interact. energy: -0.080 local terms energy: -76.941580 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -20.223 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: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -226.154823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.154823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.154823 (E_RNA) where: Base-Base interactions energy: -140.265 where: short stacking energy: -62.789 Base-Backbone interact. energy: -0.171 local terms energy: -85.719030 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -195.212642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.212642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.212642 (E_RNA) where: Base-Base interactions energy: -121.619 where: short stacking energy: -56.635 Base-Backbone interact. energy: -0.634 local terms energy: -72.958965 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -157.318398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.318398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.318398 (E_RNA) where: Base-Base interactions energy: -87.197 where: short stacking energy: -45.846 Base-Backbone interact. energy: -0.298 local terms energy: -69.823354 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -167.632314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.632314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.632314 (E_RNA) where: Base-Base interactions energy: -101.019 where: short stacking energy: -44.251 Base-Backbone interact. energy: -0.020 local terms energy: -66.593279 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -13.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -166.073395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.073395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.073395 (E_RNA) where: Base-Base interactions energy: -96.221 where: short stacking energy: -46.038 Base-Backbone interact. energy: -0.218 local terms energy: -69.634195 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -90.213891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.213891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.213891 (E_RNA) where: Base-Base interactions energy: -39.002 where: short stacking energy: -29.546 Base-Backbone interact. energy: -0.036 local terms energy: -51.175247 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -5.132 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: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -78.456540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.456540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.456540 (E_RNA) where: Base-Base interactions energy: -18.564 where: short stacking energy: -20.464 Base-Backbone interact. energy: -0.096 local terms energy: -59.796666 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -88.652699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.652699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.652699 (E_RNA) where: Base-Base interactions energy: -25.264 where: short stacking energy: -21.943 Base-Backbone interact. energy: -0.023 local terms energy: -63.365893 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -10.474 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) out arg RESULTS//1/RNA-63a45f69_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -234.222571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.222571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.222571 (E_RNA) where: Base-Base interactions energy: -149.913 where: short stacking energy: -77.278 Base-Backbone interact. energy: -0.033 local terms energy: -84.276490 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -21.690 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: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -227.511404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.511404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.511404 (E_RNA) where: Base-Base interactions energy: -143.150 where: short stacking energy: -66.828 Base-Backbone interact. energy: -0.001 local terms energy: -84.360558 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -202.778339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.778339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.778339 (E_RNA) where: Base-Base interactions energy: -130.809 where: short stacking energy: -66.285 Base-Backbone interact. energy: 0.096 local terms energy: -72.064726 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -17.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -227.193219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.193219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.193219 (E_RNA) where: Base-Base interactions energy: -148.219 where: short stacking energy: -70.382 Base-Backbone interact. energy: -0.035 local terms energy: -78.938803 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -170.456715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.456715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.456715 (E_RNA) where: Base-Base interactions energy: -97.035 where: short stacking energy: -44.916 Base-Backbone interact. energy: -0.279 local terms energy: -73.142062 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -159.264583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.264583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.264583 (E_RNA) where: Base-Base interactions energy: -88.760 where: short stacking energy: -42.737 Base-Backbone interact. energy: -0.019 local terms energy: -70.484751 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -173.564544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.564544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.564544 (E_RNA) where: Base-Base interactions energy: -110.891 where: short stacking energy: -45.543 Base-Backbone interact. energy: -0.026 local terms energy: -62.647961 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -96.538252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.538252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.538252 (E_RNA) where: Base-Base interactions energy: -43.099 where: short stacking energy: -21.542 Base-Backbone interact. energy: -0.056 local terms energy: -53.382295 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -88.249793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.249793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.249793 (E_RNA) where: Base-Base interactions energy: -28.665 where: short stacking energy: -28.965 Base-Backbone interact. energy: -0.215 local terms energy: -59.369688 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -8.989 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: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -84.027845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.027845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.027845 (E_RNA) where: Base-Base interactions energy: -32.608 where: short stacking energy: -27.013 Base-Backbone interact. energy: -0.327 local terms energy: -51.093592 where: